Molecule

ID:86198

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey
WXVQURJGDUNJCS-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cc(cc1C)C(=O)O
Isomeric Smiles
O=C(c1cc(c(c(c1)C)OC)C)O
Calculated Properties
JChem
Acid pKa
4.3734784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3438944
LogD (pH = 7.4)
-0.4083046
Log P
2.5000002
Molar Refractivity
49.8598
Polarizability
18.712751
Polar Surface Area
46.53
Rotatable Bonds
2
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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