Molecule

ID:5728

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O
Molecular Mass
224.29764
Exact Mass
224.12011513
Charge
0
InChI
InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
InChIKey
PAHKYLUYTGBFNW-CMDGGOBGSA-N
Canonic Smiles
Cc1cc(/C=C/c2ccccc2)cc(c1O)C
Isomeric Smiles
Cc1cc(cc(c1O)C)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
10.216141
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.036356
LogD (pH = 7.4)
5.035705
Log P
5.036364
Molar Refractivity
73.5761
Polarizability
27.722214
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.71
LOG S
-4.72
Solubility (Water)
4.29e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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