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Chemical ID: 4917312
Chemical ID:
4917312
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)n3c(s2)nc(=N)[nH]3
InChi [?]:
InChI=1/C9H6N4OS/c10-8-11-9-13(12-8)7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H2,10,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,13,10,14,12,15,9,8,11/rA:15nCCCCCCCONCSNCNN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4s10;d10;s12;w13;s9s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N4OS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30402 |
Area: | 360.952 |
Solvation: | -1.71976 |
Coulombic: | -42.8293 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 218.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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