ChemDB: Chemical Search
Download
Chemical ID: 4749102
Chemical ID:
4749102
Name [?]:
None
SMILES [?]:
Cc1csc2c1n3c(c(nn3)C#N)[nH]c2=O
InChi [?]:
InChI=1/C9H5N5OS/c1-4-3-16-7-6(4)14-8(11-9(7)15)5(2-10)12-13-14/h3H,1H3,(H,11,15)
InChi Info:
AuxInfo=1/1/N:1,12,3,2,9,6,5,8,15,13,14,10,11,7,16,4/rA:16nCCCSCCNCCNNCNNCO/rB:s1;d2;s3;s4;s2d5;s6;s7;d8;s9;s7d10;s9;t12;s8;s5s14;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5N5OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.32794 |
Area: | 380.338 |
Solvation: | -2.1805 |
Coulombic: | -29.3148 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 231.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.14 |
LogP (Chemaxon): | 1.98 |
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 |
---|