Mrv0541 05061304462D
10 10 0 0 0 0 999 V2000
0.2382 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -1.4757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -2.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3178 -1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
4 2 1 0 0 0 0
5 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 7 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000529
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CC1CC1=C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)
> <INCHI_KEY>
OOJZCXFXPZGUBJ-UHFFFAOYSA-N
> <FORMULA>
C7H11NO2
> <MOLECULAR_WEIGHT>
141.1677
> <EXACT_MASS>
141.078978601
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.815663496141738
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-(2-methylidenecyclopropyl)propanoic acid
> <ALOGPS_LOGP>
-2.23
> <JCHEM_LOGP>
-2.1110315690711
> <ALOGPS_LOGS>
-0.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154022786939834
> <JCHEM_PKA_STRONGEST_BASIC>
9.508615782922254
> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001
> <JCHEM_REFRACTIVITY>
36.6948
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.01e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hypoglycine A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000529
> <GENERIC_NAME>
L-Hypoglycin A
$$$$