Mrv1652302102020362D          

 13 13  0  0  0  0            999 V2000
    6.6783   -5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -7.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -6.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -6.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -5.5912    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063713

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CNC(=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
OSUSJBWSQBKORT-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.97309373576663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohex-1-en-1-yl)formamido]acetic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.6352609643333336

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.757060363783982

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0761621036722655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3152743183894414

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyclohex-1-en-1-ylformamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063713

> <GENERIC_NAME>
N-(Cyclohex-1-en-1-ylcarbonyl)glycine

$$$$