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Chemical ID: 5573022
Chemical ID:
5573022
Name [?]:
thioxanthen-9-one
SMILES [?]:
c1ccc2c(c1)c(=O)c3ccccc3s2
InChi [?]:
InChI=1/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChi Info:
AuxInfo=1/0/N:1,11,2,12,6,10,3,13,5,9,4,14,7,8,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:15nCCCCCCCOCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;d9s13;s4s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8OS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.86453 |
Area: | 361.683 |
Solvation: | -1.17754 |
Coulombic: | -12.2593 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 212.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.75 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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