Molecule

ID:69360

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m1/s1
InChIKey
WACMQXMZXZTKIV-OLZOCXBDSA-N
Canonic Smiles
O[C@H]1CC=C[C@@H]1COCc1ccccc1
Isomeric Smiles
[C@H]1([C@H](C=CC1)COCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
14.763888
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8116537
LogD (pH = 7.4)
1.8116537
Log P
1.8116537
Molar Refractivity
61.4564
Polarizability
23.560806
Polar Surface Area
29.46
Rotatable Bonds
4
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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