ChemDB: Chemical Search
Download
Chemical ID: 5128874
Chemical ID:
5128874
Name [?]:
None
SMILES [?]:
C1CCc2c(c3c(=O)[nH]c(nc3s2)SCC#N)C1
InChi [?]:
InChI=1/C12H11N3OS2/c13-5-6-17-12-14-10(16)9-7-3-1-2-4-8(7)18-11(9)15-12/h1-4,6H2,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,18,3,16,15,5,4,6,7,12,10,17,9,11,8,14,13/rA:18nCCCCCCCONCNCSSCCNC/rB:s1;s2;s3;d4;s5;s6;d7;s7;s9;d10;d6s11;s4s12;s10;s14;s15;t16;s1s5;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3OS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19605 |
Area: | 446.036 |
Solvation: | -1.95485 |
Coulombic: | -29.9622 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 277.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.4 |
LogP (Chemaxon): | 2.66 |
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 |
---|