Chemical ID: 4388853

Cc1c(c(n(n1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C)Cl
Chemical ID:
4388853
Name [?]:
(4-chloro-3,5-dimethyl-pyrazol-1-yl)-(4-chloro-3-nitro-phenyl)-methanone
SMILES [?]:
Cc1c(c(n(n1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C)Cl
InChi [?]:
InChI=1/C12H9Cl2N3O3/c1-6-11(14)7(2)16(15-6)12(18)8-3-4-9(13)10(5-8)17(19)20/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,10,11,14,2,4,9,12,13,3,7,18,20,6,5,15,8,16,17/E:(19,20)/CRV:17.5/rA:20nCCCCNNCOCCCCCCN+OO-ClCCl/rB:s1;s2;d3;s4;d2s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9Cl2N3O3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:4.61136
Area:472.492
Solvation:-7.20094
Coulombic:-26.4399
Bond Count [?]
All:21
Single:14
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:314.124
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.39
LogP (Chemaxon):2.8

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue