Mrv1572004191602152D          

 23 23  0  0  0  0            999 V2000
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.8724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008123

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C1=C(C=C(C=C1N(=O)=O)S(C)(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3

> <INCHI_KEY>
UMKANAFDOQQUKE-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O6S

> <MOLECULAR_WEIGHT>
345.37

> <EXACT_MASS>
345.099456518

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05101976464429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonyl-2,6-dinitro-N,N-dipropylaniline

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.560227295

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.1449505571598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708224788209717

> <JCHEM_POLAR_SURFACE_AREA>
129.01999999999998

> <JCHEM_REFRACTIVITY>
87.68479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitralin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nitralin

> <CAS>
4726-14-1

> <SYNONYMS>
4-methanesulfonyl-2,6-dinitro-N,N-dipropylaniline

$$$$