Molecule

ID:70629

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKey
HEFNNWSXXWATRW-JTQLQIEISA-N
Canonic Smiles
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C
Isomeric Smiles
C(=O)([C@@H](C)c1ccc(cc1)CC(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.34
LogD (pH = 5.5)
3.11
Log P
3.84
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.85
Polar Surface Area
37.30
Polarizability
23.85
Molar Refractivity
60.73
LOG S
-3.54
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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