Mrv0541 09271209302D          
 
 24 24  0  0  0  0            999 V2000
   13.7775  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -12.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2065  -12.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2065  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -10.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -9.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1965   -9.7820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920   -9.3639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9319  -11.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631  -12.6638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3586  -12.2569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0630  -13.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9319  -12.6702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.8071  -12.2603    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9318  -13.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -13.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676  -13.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1965  -13.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676  -14.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1965  -14.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9009  -15.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  4  12   1  13  -1  15   1  16  -1
M  END
> <DATABASE_ID>
CHEM003487

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C1=C(C(N)=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

> <INCHI_KEY>
RSVPPPHXAASNOL-UHFFFAOYSA-N

> <FORMULA>
C13H17F3N4O4

> <MOLECULAR_WEIGHT>
350.2937

> <EXACT_MASS>
350.120189667

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42646085434746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.418841280333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.329623124618038

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6294809894854708

> <JCHEM_POLAR_SURFACE_AREA>
120.89999999999999

> <JCHEM_REFRACTIVITY>
84.3553

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodiamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4527

> <NAME>
Prodiamine

> <CAS>
29091-21-2

> <SYNONYMS>
2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine; 5-dipropylamino-alpha-,alpha-,alpha--trifluoro-4,6-dinitro-o-toluidine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-1,3-benzenediamine

> <TYPES>
Organic Compound; Amine; Organofluoride; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

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