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Chemical ID: 3964449
Chemical ID:
3964449
Name [?]:
5-fluoro-2-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1F)C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H3FN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,8,4,6,3,7,9,10,11,12/E:(11,12)/CRV:10.5/rA:12nCCCCCCFCNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s4;t8;s3;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H3FN2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.2764 |
Area: | 306.159 |
Solvation: | -8.93036 |
Coulombic: | -14.2915 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 166.109 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.68 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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