ChemDB: Chemical Search
Download
Chemical ID: 4294869
Chemical ID:
4294869
Name [?]:
4-chloro-3,5-dinitro-N-(1-phenylethyl)benzamide
SMILES [?]:
CC(c1ccccc1)NC(=O)c2cc(c(c(c2)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12ClN3O5/c1-9(10-5-3-2-4-6-10)17-15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h2-9H,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,8,13,17,2,3,12,14,16,15,10,21,9,22,18,11,23,24,19,20/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22,23,24)/CRV:18.5,19.5/rA:24cCCCCCCCCNCOCCCCCCN+OO-ClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN3O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -2.60168 |
Area: | 532.246 |
Solvation: | -15.9078 |
Coulombic: | -36.5351 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.726 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.56 |
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 |
---|