Mrv2104 02212310022D          

 17 17  0  0  0  0            999 V2000
   -1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002617

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C(C1)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H19NO4/c1-7(2)8-3-4-9(12(16)17)10(5-8)13-6-11(14)15/h8-10,13H,1,3-6H2,2H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
FYTKPOBWNNNMOU-UHFFFAOYNA-N

> <FORMULA>
C12H19NO4

> <MOLECULAR_WEIGHT>
241.287

> <EXACT_MASS>
241.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986029753689378

> <JCHEM_AVERAGE_POLARIZABILITY>
25.569850468719242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.4038440710990547

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.014988630458399

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.931824466069225

> <JCHEM_PKA_STRONGEST_BASIC>
11.384729643910491

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
61.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(carboxymethyl)amino]-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$