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Chemical ID: 7353886
Chemical ID:
7353886
Name [?]:
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-acetamide
SMILES [?]:
Cc1c(c(n(n1)CC(=O)NC2CCS(=O)(=O)C2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16N4O5S/c1-7-11(15(17)18)8(2)14(13-7)5-10(16)12-9-3-4-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,12,16)
InChi Info:
AuxInfo=1/1/N:1,18,12,13,7,17,2,4,11,8,3,10,6,5,19,9,20,21,15,16,14/E:(17,18)(19,20)/CRV:15.5,21.6/rA:21cCCCCNNCCONCCCSOOCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;s11;s12;s13;d14;d14;s11s14;s4;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N4O5S |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 2.92391 |
Area: | 505.145 |
Solvation: | -9.70472 |
Coulombic: | -37.7777 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.18 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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