Molecule

ID:15941

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₄S₂
Molecular Mass
310.38856
Exact Mass
310.03335093
Charge
0
InChI
InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
InChIKey
MAASHDQFQDDECQ-UHFFFAOYSA-N
Canonic Smiles
OCCSC1=C(SCCO)C(=O)c2c(C1=O)cccc2
Isomeric Smiles
C1(=O)C(=C(C(=O)c2ccccc12)SCCO)SCCO
Calculated Properties
JChem
Acid pKa
15.142739
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.35847485
LogD (pH = 7.4)
0.35847482
Log P
0.35847485
Molar Refractivity
84.665
Polarizability
31.629929
Polar Surface Area
74.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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