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Chemical ID: 4931290
Chemical ID:
4931290
Name [?]:
None
SMILES [?]:
COc1cc2c3c(c1)SCC(=O)n3nn2
InChi [?]:
InChI=1/C9H7N3O2S/c1-14-5-2-6-9-7(3-5)15-4-8(13)12(9)11-10-6/h2-3H,4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,8,10,3,5,7,11,6,15,14,13,12,2,9/rA:15nCOCCCCCCSCCONNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s6s11;s13;s5d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N3O2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.34708 |
Area: | 358.738 |
Solvation: | -3.62137 |
Coulombic: | -19.4723 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 221.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.56 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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