Molecule

ID:119200

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3
InChIKey
NPBVQXIMTZKSBA-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(c(c1)O)OC
Isomeric Smiles
c1(c(ccc(c1)CC=C)OC)O
Calculated Properties
JChem
Acid pKa
9.890978
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6105623
LogD (pH = 7.4)
2.6091893
Log P
2.61058
Molar Refractivity
48.7894
Polarizability
18.73316
Polar Surface Area
29.46
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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