ChemDB: Chemical Search
Download
Chemical ID: 3964447
Chemical ID:
3964447
Name [?]:
2-fluoro-5-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C#N)F
InChi [?]:
InChI=1/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,10,4,6,3,12,11,7,8,9/E:(11,12)/CRV:10.5/rA:12nCCCCCCN+OO-CNF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;t10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H3FN2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.302034 |
Area: | 318.634 |
Solvation: | -8.26789 |
Coulombic: | -15.1219 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|