Molecule

ID:59633

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c1-7(2)12-8(3)10-5-6-11(15)9(4)13(10)17-14(12)16/h5-7,15H,1-4H3
InChIKey
SFIPEZPWGXKQKY-UHFFFAOYSA-N
Canonic Smiles
CC(c1c(=O)oc2c(c1C)ccc(c2C)O)C
Isomeric Smiles
c1(=O)oc2c(c(c1C(C)C)C)ccc(c2C)O
Calculated Properties
JChem
Acid pKa
8.219211
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.418925
LogD (pH = 7.4)
3.3588219
Log P
3.4197485
Molar Refractivity
66.3594
Polarizability
25.43103
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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