ChemDB: Chemical Search
Download
Chemical ID: 4790770
Chemical ID:
4790770
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3=c(c2=O)sc(c(s3)C#N)C#N
InChi [?]:
InChI=1/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,19,5,4,15,14,7,11,9,10,18,20,8,12,16,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCCOCCCOSCCSCNCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;d11;s10;s13;d14;s9s15;s15;t17;s14;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H4N2O2S2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6584 |
Area: | 454.924 |
Solvation: | -3.71469 |
Coulombic: | -22.0642 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 296.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.26 |
LogP (Chemaxon): | 2.35 |
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 |
---|