Mrv0541 02231219362D          

 13 13  0  0  0  0            999 V2000
   20.1925  -12.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4780  -15.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -11.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -12.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3359  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002832

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(N)C(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3

> <INCHI_KEY>
GEFQWZLICWMTKF-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.793742345008127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1-hydroxypropyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.3926740433633575

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.64418923416807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634195892778244

> <JCHEM_PKA_STRONGEST_BASIC>
8.955819334444788

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
48.87450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α methylnoradrenaline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002832

> <GENERIC_NAME>
Methylnoradrenaline

> <SYNONYMS>
(+-)-3,4-Dihydroxynorephedrine; (+/-)-3,4-Dihydroxynorephedrine; 3,4-Dihydrophenyl-1-amino-2-propanol-1; a-Methylnoradrenaline; a-Methylnorepinephrine; alpha-Methylnoradrenaline; alpha-Methylnorepinephrine; Dihydroxyphenylpropanolamine; Dioxynorepinephrine; DL-a-Methylnorepinephrine; DL-alpha-Methylnorepinephrine; Isoadrenaline; l-a-Methylnorepinephrine; l-alpha-Methylnorepinephrine; Levonordefrin; Methylnoradrenaline; Nordefrin

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