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Chemical ID: 4407188
Chemical ID:
4407188
Name [?]:
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoic acid
SMILES [?]:
c1cc(cc(c1)Oc2ccc(cc2C(F)(F)F)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C14H8F3NO5/c15-14(16,17)11-7-9(18(21)22)4-5-12(11)23-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,9,4,12,3,11,5,13,8,21,14,15,16,17,18,22,23,19,20,7/E:(15,16,17)(19,20)(21,22)/CRV:18.5/rA:23nCCCCCCOCCCCCCCFFFN+OO-COO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;s14;s14;s11;d18;s18;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8F3NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.31884 |
Area: | 479.195 |
Solvation: | -9.66104 |
Coulombic: | -62.205 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.212 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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