Chemical ID: 5187505

c1cc(cc(c1)Nc2c(cccc2[N+](=O)[O-])C(=O)O)C(F)(F)F
Chemical ID:
5187505
Name [?]:
3-nitro-2-[3-(trifluoromethyl)phenyl]amino-benzoic acid
SMILES [?]:
c1cc(cc(c1)Nc2c(cccc2[N+](=O)[O-])C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3N2O4/c15-14(16,17)8-3-1-4-9(7-8)18-12-10(13(20)21)5-2-6-11(12)19(22)23/h1-7,18H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,4,3,5,9,13,8,17,20,21,22,23,7,14,18,19,15,16/E:(15,16,17)(20,21)(22,23)/CRV:19.5/rA:23nCCCCCCNCCCCCCN+OO-COOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s9;d17;s17;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H9F3N2O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:2.72491
Area:462.283
Solvation:-8.83218
Coulombic:-68.2275
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:326.228
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.62
LogP (Chemaxon):4.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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