Molecule

ID:30592

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-13-10-4-3-8(6-11)5-9(10)7-12/h3-6,12H,2,7H2,1H3
InChIKey
OWRYRHXFXXKCAW-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1CO)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCC)CO
Calculated Properties
JChem
Acid pKa
14.524484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1175351
LogD (pH = 7.4)
1.117535
Log P
1.1175351
Molar Refractivity
50.6697
Polarizability
19.040798
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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