Mrv1652306031608222D          

 12 13  0  0  0  0            999 V2000
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044556

> <DATABASE_NAME>
chemdb

> <SMILES>
IC1=CN(N=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2

> <INCHI_KEY>
GYYVRUODGBPRHC-UHFFFAOYSA-N

> <FORMULA>
C8H12IN3

> <MOLECULAR_WEIGHT>
277.109

> <EXACT_MASS>
277.00759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.656060756958297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-iodo-1H-pyrazol-1-yl)piperidine

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9738085416666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.122331726349028

> <JCHEM_POLAR_SURFACE_AREA>
29.85

> <JCHEM_REFRACTIVITY>
68.48029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-iodopyrazol-1-yl)piperidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine

> <CAS>
1229457-94-6

$$$$