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Chemical ID: 7304328
Chemical ID:
7304328
Name [?]:
N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-acetamide
SMILES [?]:
Cc1c(c(n(n1)CC(=O)Nc2cccc(c2)Cl)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H13ClN4O3/c1-8-13(18(20)21)9(2)17(16-8)7-12(19)15-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,18,13,14,12,16,7,2,4,15,11,8,3,17,10,6,5,19,9,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCNNCCONCCCCCCClCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s4;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07041 |
Area: | 505.648 |
Solvation: | -7.57079 |
Coulombic: | -38.413 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.72 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.43 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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