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Chemical ID: 7156832
Chemical ID:
7156832
Name [?]:
N-(8-cyano-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)-1-ethyl-pyrazole-4-carboxamide
SMILES [?]:
CCn1cc(cn1)C(=O)Nc2c(c3c(s2)CCC3)C#N
InChi [?]:
InChI=1/C14H14N4OS/c1-2-18-8-9(7-16-18)13(19)17-14-11(6-15)10-4-3-5-12(10)20-14/h7-8H,2-5H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,16,19,6,4,5,13,12,14,8,11,20,7,10,3,9,15/rA:20nCCNCCCNCONCCCCSCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N4OS |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10189 |
Area: | 486.483 |
Solvation: | -3.0602 |
Coulombic: | -27.1202 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.21 |
LogP (Chemaxon): | 1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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