Molecule

ID:77720

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,11H,2,5-7H2
InChIKey
OCQQJECVNGTFNT-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1OCCCO2
Isomeric Smiles
O1CCCOc2c1c(ccc2)CO
Calculated Properties
JChem
Acid pKa
14.641656
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7789883
LogD (pH = 7.4)
0.7789883
Log P
0.7789883
Molar Refractivity
48.6967
Polarizability
18.940456
Polar Surface Area
38.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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