Molecule

ID:79515

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-3-7-8(10)4-6(12-2)5-9(7)11/h4-5,10-11H,3H2,1-2H3
InChIKey
WGXZSNDFPXPYMT-UHFFFAOYSA-N
Canonic Smiles
CCc1c(O)cc(cc1O)OC
Isomeric Smiles
Oc1c(c(cc(c1)OC)O)CC
Calculated Properties
JChem
Acid pKa
9.534488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.166394
LogD (pH = 7.4)
2.1632776
Log P
2.166434
Molar Refractivity
46.1252
Polarizability
17.67018
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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