Molecule

ID:2992

General Information
Structure
Molecular Formula
C₁₀H₁₂O
Molecular Mass
148.20168
Exact Mass
148.088815
Charge
0
InChI
InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3
InChIKey
WREVCRYZAWNLRZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1O)CC=C
Isomeric Smiles
Cc1cccc(CC=C)c1O
Calculated Properties
JChem
Acid pKa
9.695898
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.281645
LogD (pH = 7.4)
3.2794933
Log P
3.2816727
Molar Refractivity
47.3674
Polarizability
18.007042
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.72
LOG S
-2.04
Solubility (Water)
1.35e+00 g/l
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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