Mrv1652304272018262D          

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  5  0  0  0  1  0  0  0  0  0  0
    2.6934    0.0000    0.0000 In  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  RAD  1   6   2
M  END
> <DATABASE_ID>
CDB005498

> <DATABASE_NAME>
CDB

> <SMILES>
[In].C[C+]=CC=C[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N.In/c1-2-3-4-5-6;/h3-5H,1H3;

> <INCHI_KEY>
ITTVBMXALGSOMI-UHFFFAOYSA-N

> <FORMULA>
C5H6InN

> <MOLECULAR_WEIGHT>
194.928

> <EXACT_MASS>
194.95390298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.27262912525652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(penta-1,3-dien-4-ylium-1-yl)azanidyl indigane

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8042999999999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.471768677995755

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
25.6217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penta-1,3-dien-4-ylium-1-ylazanidyl indigane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005498

> <GENERIC_NAME>
Methyl azaindine

$$$$