Mrv1533007131513452D
11 10 0 0 1 0 999 V2000
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 2 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
0.8250 0.0000 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
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 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
1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 1 0 0 0
7 2 1 4 0 0 0
7 5 2 0 0 0 0
8 4 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
3 11 1 1 0 0 0
M END
> <DATABASE_ID>
FDB006400
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](C)(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)/t3-/m1/s1
> <INCHI_KEY>
CXISPYVYMQWFLE-GSVOUGTGSA-N
> <FORMULA>
C5H10N2O3
> <MOLECULAR_WEIGHT>
146.146
> <EXACT_MASS>
146.06914219
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.077019377822126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid
> <ALOGPS_LOGP>
-3.06
> <JCHEM_LOGP>
-3.348343236476017
> <ALOGPS_LOGS>
-1.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.308892928298567
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3699242212641978
> <JCHEM_PKA_STRONGEST_BASIC>
9.570041626934017
> <JCHEM_POLAR_SURFACE_AREA>
95.91
> <JCHEM_REFRACTIVITY>
33.8225
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006400
> <GENERIC_NAME>
D-Alanyl glycine
$$$$