Chemical ID: 7156832

CCn1cc(cn1)C(=O)Nc2c(c3c(s2)CCC3)C#N
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue