Molecule

ID:61340

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀O₃S
Molecular Mass
258.2924
Exact Mass
258.03506518
Charge
0
InChI
InChI=1S/C14H10O3S/c1-8-4-5-18-13(8)7-12-14(16)10-3-2-9(15)6-11(10)17-12/h2-7,15H,1H3/b12-7-
InChIKey
SZZAJUGQEAOCBX-GHXNOFRVSA-N
Canonic Smiles
Oc1ccc2c(c1)O/C(=C\c1sccc1C)/C2=O
Isomeric Smiles
C\1(=C\c2c(ccs2)C)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.6504517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.321973
LogD (pH = 7.4)
3.1331258
Log P
3.3250117
Molar Refractivity
70.9583
Polarizability
26.301867
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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