Molecule

ID:68527

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey
JNJCEALGCZSIGB-VIFPVBQESA-N
Canonic Smiles
O[C@H](C(=O)O)CCc1ccccc1
Isomeric Smiles
C(=O)([C@H](CCc1ccccc1)O)O
Calculated Properties
JChem
Acid pKa
4.1208735
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.23522814
LogD (pH = 7.4)
-1.4566362
Log P
1.6290655
Molar Refractivity
48.0598
Polarizability
18.833664
Polar Surface Area
57.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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