Mrv0541 09211117302D          

 20 19  0  0  0  0            999 V2000
    0.5001    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.9488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2146    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.3251    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
FDB022639

> <DATABASE_NAME>
foodb

> <SMILES>
[I-].C[N+]1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H

> <INCHI_KEY>
IWEIZMCTGMHCRE-UHFFFAOYSA-N

> <FORMULA>
C7H9IN2O

> <MOLECULAR_WEIGHT>
264.0636

> <EXACT_MASS>
263.97595634

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.25118445179213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-methylpyridin-1-ium iodide

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.337154676471745

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235695057290888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1524690316556887

> <JCHEM_POLAR_SURFACE_AREA>
46.97

> <JCHEM_REFRACTIVITY>
39.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnicotinamide iodide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022639

> <GENERIC_NAME>
1-Methylnicotinamide iodide

$$$$