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Chemical ID: 4388853
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
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Experimental Annotations
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Descriptor Annotations
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