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Chemical ID: 5187505
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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