Molecule

ID:113232

General Information
Structure
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-9,14H,1-3H3/b9-8+
InChIKey
UILHBSJVUCZZMQ-CMDGGOBGSA-N
Canonic Smiles
O=C(C(C)(C)C)/C=C/c1ccccc1O
Isomeric Smiles
C(=C\c1c(O)cccc1)/C(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.865651
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9614968
LogD (pH = 7.4)
3.9471571
Log P
3.9616828
Molar Refractivity
62.2943
Polarizability
23.735786
Polar Surface Area
37.3
Rotatable Bonds
3
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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