Mrv0541 02231220552D          

 10  9  0  0  0  0            999 V2000
   21.9131  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -8.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -10.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -11.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -9.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9131   -8.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756  -10.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006899

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)

> <INCHI_KEY>
CXISPYVYMQWFLE-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.825668701024409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminopropanamido)acetic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.9484139203304505

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.317517836857874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6593788048355482

> <JCHEM_PKA_STRONGEST_BASIC>
8.388931382760987

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminopropanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006899

> <GENERIC_NAME>
Alanylglycine

> <SYNONYMS>
((2-aminopropanoyl)amino)acetic acid; Ala-Gly; L-a-alanylglycine; L-alanylglycine; L-alpha-alanylglycine; n-l-alanyl-Glycine; N-l-alanylglycine

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