Mrv1572004221606212D          

 16 16  0  0  0  0            999 V2000
    1.8808    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    0.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020060

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(CCC1=CC2=C(OCO2)C=C1)NN

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2.ClH/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10;/h4-6,8,13H,2-3,7,12H2,1H3;1H

> <INCHI_KEY>
UOZNXVYMTZITGP-UHFFFAOYSA-N

> <FORMULA>
C11H17ClN2O2

> <MOLECULAR_WEIGHT>
244.72

> <EXACT_MASS>
244.0978555

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.136920739112284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]hydrazine hydrochloride

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6873972

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.79816051590171

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
69.05000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]hydrazine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Safrazine hydrochloride

> <CAS>
7296-30-2

$$$$