Molecule

ID:103491

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChIKey
QELSKZZBTMNZEB-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccc(cc1)O
Isomeric Smiles
CCCOC(=O)c1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.52
LogD (pH = 5.5)
2.55
Log P
2.55
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.50
Polar Surface Area
46.53
Polarizability
19.35
Molar Refractivity
49.34
LOG S
-2.05
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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