Mrv0541 05061307492D
11 11 0 0 0 0 999 V2000
0.6507 0.1743 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
0.2382 1.7138 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
0.9526 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 2.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 2.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012849
> <DATABASE_NAME>
foodb
> <SMILES>
NC(C1CC1C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)
> <INCHI_KEY>
GZOVEPYOCJWRFC-UHFFFAOYSA-N
> <FORMULA>
C6H9NO4
> <MOLECULAR_WEIGHT>
159.14
> <EXACT_MASS>
159.053157781
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
14.524861012255522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid
> <ALOGPS_LOGP>
-3.49
> <JCHEM_LOGP>
-3.246514280206225
> <ALOGPS_LOGS>
-0.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.120840058672924
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8009104205836288
> <JCHEM_PKA_STRONGEST_BASIC>
9.584625380472678
> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002
> <JCHEM_REFRACTIVITY>
33.930600000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.28e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012849
> <GENERIC_NAME>
L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid
$$$$