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Chemical ID: 7089486
Chemical ID:
7089486
Name [?]:
3-fluoro-5-nitro-benzoic acid
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])F)C(=O)O
InChi [?]:
InChI=1/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:3,1,5,2,4,6,11,10,7,12,13,8,9/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCN+OO-FCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s2;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4FNO4 |
All Atoms: | 17 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.209924 |
Area: | 330.328 |
Solvation: | -8.46811 |
Coulombic: | -38.8252 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 185.109 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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