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Chemical ID: 7155466
Chemical ID:
7155466
Name [?]:
methyl 7-(1-methylpyrazol-4-yl)carbonylamino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxylate
SMILES [?]:
Cn1cc(cn1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
InChi [?]:
InChI=1/C14H15N3O3S/c1-17-7-8(6-15-17)12(18)16-13-11(14(19)20-2)9-4-3-5-10(9)21-13/h6-7H,3-5H2,1-2H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,21,16,17,15,5,3,4,12,13,11,7,10,18,6,9,2,8,19,20,14/rA:21nCNCCCNCONCCCCSCCCCOOC/rB:s1;s2;d3;s4;s2d5;s4;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s12s16;s11;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.70405 |
Area: | 500.196 |
Solvation: | -3.80084 |
Coulombic: | -42.6623 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.0 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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