ChemDB: Chemical Search
Download
Chemical ID: 7156972
Chemical ID:
7156972
Name [?]:
N-(8-carbamoyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)-1,3-dimethyl-pyrazole-4-carboxamide
SMILES [?]:
Cc1c(cn(n1)C)C(=O)Nc2c(c3c(s2)CCC3)C(=O)N
InChi [?]:
InChI=1/C14H16N4O2S/c1-7-9(6-18(2)17-7)13(20)16-14-11(12(15)19)8-4-3-5-10(8)21-14/h6H,3-5H2,1-2H3,(H2,15,19)(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,7,17,18,16,4,2,13,3,14,12,19,8,11,21,10,6,5,20,9,15/rA:21nCCCCNNCCONCCCCSCCCCON/rB:s1;s2;d3;s4;d2s5;s5;s3;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N4O2S |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63958 |
Area: | 491.782 |
Solvation: | -3.65498 |
Coulombic: | -49.1128 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.369 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.1 |
LogP (Chemaxon): | 0.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|