Molecule

ID:67257

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)
InChIKey
WTDBNDAYNLGKGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1)O
Isomeric Smiles
C(=O)(CCCc1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
4.328468
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9985798
LogD (pH = 7.4)
-0.7488888
Log P
2.196566
Molar Refractivity
48.5485
Polarizability
18.81793
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
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References
Bioactivity
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