Mrv1652306031608212D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.7232    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
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044540

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)CC1(CC(O)=O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)

> <INCHI_KEY>
QJGSJXLCJRXTRY-UHFFFAOYSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.25

> <EXACT_MASS>
199.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67634068580692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[(C-hydroxycarbonimidoyl)methyl]cyclohexyl}acetic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-1.132295565485213

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.579964441450775

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2454521793576543

> <JCHEM_PKA_STRONGEST_BASIC>
13.237784675614055

> <JCHEM_POLAR_SURFACE_AREA>
81.38

> <JCHEM_REFRACTIVITY>
61.92130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(C-hydroxycarbonimidoylmethyl)cyclohexyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)-

> <CAS>
99189-60-3

$$$$