ChemDB: Chemical Search
Download
Chemical ID: 6943721
Chemical ID:
6943721
Name [?]:
2-bromo-N-(3-fluorophenyl)-5-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)F)NC(=O)c2cc(ccc2Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H8BrFN2O3/c14-12-5-4-10(17(19)20)7-11(12)13(18)16-9-3-1-2-8(15)6-9/h1-7H,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,6,2,14,15,4,12,5,3,13,11,16,9,17,7,8,18,10,19,20/E:(19,20)/CRV:17.5/rA:20nCCCCCCFNCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8BrFN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.45505 |
Area: | 455.908 |
Solvation: | -8.94265 |
Coulombic: | -34.5178 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.117 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.99 |
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 |
---|