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Chemical ID: 3964451
Chemical ID:
3964451
Name [?]:
5-fluoro-2-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1F)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H4FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,3,8,7,11,9,10,12,13/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCFCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4FNO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.38294 |
Area: | 315.154 |
Solvation: | -9.2618 |
Coulombic: | -37.4229 |
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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