Molecule

ID:50241

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-8-3-2-4-9(7-8)13-6-5-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey
CMDDTCGPFWGGTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1cccc(c1)C
Isomeric Smiles
C(=O)(CCOc1cc(ccc1)C)O
Calculated Properties
JChem
Acid pKa
4.363844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8789528
LogD (pH = 7.4)
-0.87161624
Log P
2.043992
Molar Refractivity
48.3464
Polarizability
18.815226
Polar Surface Area
46.53
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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