Mrv1572004191601582D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007095

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCC1=CN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-7-3-6-4-8-9(2)5-6/h4-5,7H,3H2,1-2H3

> <INCHI_KEY>
LEHGOSZFUSOULZ-UHFFFAOYSA-N

> <FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.175

> <EXACT_MASS>
125.095297366

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227380158729105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.04054529666666659

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.783972790543427

> <JCHEM_POLAR_SURFACE_AREA>
29.85

> <JCHEM_REFRACTIVITY>
48.2094

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(1-methylpyrazol-4-yl)methyl]amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-PENTENYL ISOTHIOCYANATE

> <CAS>
18060-79-2

> <SYNONYMS>
5-Isothiocyanato-1-pentene

$$$$