Mrv1533004241501142D
8 7 0 0 0 0 999 V2000
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341356
> <DATABASE_NAME>
hmdb
> <SMILES>
CNC(CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)
> <INCHI_KEY>
PSFABYLDRXJYID-UHFFFAOYSA-N
> <FORMULA>
C4H9NO3
> <MOLECULAR_WEIGHT>
119.12
> <EXACT_MASS>
119.058243154
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
11.365721597458911
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-2-(methylamino)propanoic acid
> <ALOGPS_LOGP>
-3.10
> <JCHEM_LOGP>
-3.664328678310794
> <ALOGPS_LOGS>
0.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.158421872594399
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7578363998686726
> <JCHEM_PKA_STRONGEST_BASIC>
9.817695674004764
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
26.8156
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.08e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(methylamino)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$