Molecule

ID:21742

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
ZVERWTXKKWSSHH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(c1ccc(OC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.359077
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.077077
LogD (pH = 7.4)
-0.67266655
Log P
2.2465405
Molar Refractivity
48.9448
Polarizability
18.860634
Polar Surface Area
46.53
Rotatable Bonds
3
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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