Molecule

ID:6314

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)OC)O
Isomeric Smiles
c1(ccc(c(c1)OC)O)C(=O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
1.50
LogD (pH = 5.5)
1.52
Log P
1.52
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.00
Polar Surface Area
55.76
Polarizability
18.11
Molar Refractivity
46.53
LOG S
-1.34
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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