ACJ
Mrv0541 02241213222D
24 25 0 0 0 0 999 V2000
-3.1834 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 1.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -0.7351 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0400 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 -0.3226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3256 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 0.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -1.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -0.7351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 -1.1476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 -1.4495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 -0.0206 0.0000 F 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
2 15 1 0 0 0 0
4 6 1 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
M CHG 2 7 1 9 -1
M END
> <DATABASE_ID>
FDB016105
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
> <INCHI_KEY>
NUFNQYOELLVIPL-UHFFFAOYSA-N
> <FORMULA>
C14H7ClF3NO5
> <MOLECULAR_WEIGHT>
361.657
> <EXACT_MASS>
360.996484661
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
28.436723023977628
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
4.552993254333333
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0306774571810915
> <JCHEM_PKA_STRONGEST_BASIC>
-9.073820852743893
> <JCHEM_POLAR_SURFACE_AREA>
92.35
> <JCHEM_REFRACTIVITY>
77.65820000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
acifluorfen
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016105
> <GENERIC_NAME>
Acifluorfen
$$$$