Molecule

ID:113153

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₂S
Molecular Mass
270.34616
Exact Mass
270.07145069
Charge
0
InChI
InChI=1S/C16H14O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12H2,(H,17,18)/b9-6+
InChIKey
NCAHUDCGYUCRIA-RMKNXTFCSA-N
Canonic Smiles
OC(=O)c1ccccc1SC/C=C/c1ccccc1
Isomeric Smiles
c1(C(=O)O)c(SC/C=C/c2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
3.4054992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4073424
LogD (pH = 7.4)
1.0881376
Log P
4.489657
Molar Refractivity
81.0535
Polarizability
30.66456
Polar Surface Area
37.3
Rotatable Bonds
5
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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