Mrv0541 02241203482D          

 12 12  0  0  0  0            999 V2000
   15.7300  -13.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9674  -11.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550  -11.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2049  -10.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7924   -9.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2049  -11.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7924  -11.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7924  -12.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9674  -12.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2049   -8.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2049  -13.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550  -13.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  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
M  END
> <DATABASE_ID>
BMDB0012162

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=C(CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3

> <INCHI_KEY>
WJXQFVMTIGJBFX-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.181873890860604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-aminoethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.452209044974669

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.243889448654125

> <JCHEM_PKA_STRONGEST_BASIC>
9.577010023308492

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
47.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-aminoethyl)-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012162

> <GENERIC_NAME>
4-Methoxytyramine

$$$$