ChemDB: Chemical Search
Download
Chemical ID: 6667869
Chemical ID:
6667869
Name [?]:
3-(2-chloro-5-nitro-phenyl)-1-(3-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H9ClN2O5/c16-14-6-5-13(18(22)23)8-10(14)4-7-15(19)11-2-1-3-12(9-11)17(20)21/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,17,18,12,15,4,14,3,5,16,19,10,20,7,21,11,8,9,22,23/E:(20,21)(22,23)/CRV:17.5,18.5/rA:23nCCCCCCN+OO-COCCCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s16;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9ClN2O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.084458 |
Area: | 515.787 |
Solvation: | -12.9791 |
Coulombic: | -32.5204 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.695 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.44 |
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 |
---|