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Chemical ID: 7210353
Chemical ID:
7210353
Name [?]:
N-(8-carbamoyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)-1-methyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
Cn1cc(c(n1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H13N5O4S/c1-17-5-7(18(21)22)10(16-17)12(20)15-13-9(11(14)19)6-3-2-4-8(6)23-13/h5H,2-4H2,1H3,(H2,14,19)(H,15,20)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,3,12,4,13,11,5,18,7,10,20,9,6,2,21,19,8,22,23,14/E:(21,22)/CRV:18.5/rA:23nCNCCCNCONCCCCSCCCCONN+OO-/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s12s16;s11;d18;s18;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5O4S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.69049 |
Area: | 510.775 |
Solvation: | -10.0789 |
Coulombic: | -60.1796 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.34 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.05 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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