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>
CHEM028487

> <DATABASE_NAME>
chemdb

> <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

> <NAME>
L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid

> <CAS>
117857-93-9

$$$$