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Chemical ID: 5622943
Chemical ID:
5622943
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CC3C2Sc4c(sc(=O)s4)S3
InChi [?]:
InChI=1/C12H8OS4/c13-12-16-10-11(17-12)15-9-7-4-2-1-3-6(7)5-8(9)14-10/h1-4,8-9H,5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,5,4,8,9,12,11,14,15,17,10,13,16/rA:17cCCCCCCCCCSCCSCOSS/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;d11;s12;s13;d14;s11s14;s8s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8OS4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.23354 |
Area: | 427.993 |
Solvation: | -1.46627 |
Coulombic: | -13.2885 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 296.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.59 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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