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Chemical ID: 4920061
Chemical ID:
4920061
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(c(=O)s2)C=CCO3
InChi [?]:
InChI=1/C12H8O2S/c13-12-9-5-3-7-14-11(9)8-4-1-2-6-10(8)15-12/h1-6H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,13,6,12,3,14,5,8,4,7,9,10,15,11/rA:15nCCCCCCCCCOSCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s9;s8;d12;s13;s7s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8O2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97342 |
Area: | 360.435 |
Solvation: | -2.03746 |
Coulombic: | -19.171 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 216.257 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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