Chemical ID: 3964452

c1cc(c(cc1C(=O)O)[N+](=O)[O-])F
Chemical ID:
3964452
Name [?]:
4-fluoro-3-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)[N+](=O)[O-])F
InChi [?]:
InChI=1/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,7,13,10,8,9,11,12/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCOON+OO-F/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H4FNO4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:-1.47985
Area:326.278
Solvation:-9.63681
Coulombic:-39.1232
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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