Molecule

ID:86929

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O
Molecular Mass
136.19098
Exact Mass
136.088815
Charge
0
InChI
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChIKey
LCHYEKKJCUJAKN-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccccc1O
Isomeric Smiles
Oc1ccccc1CCC
Calculated Properties
JChem
LogD (pH = 7.4)
3.07
LogD (pH = 5.5)
3.07
Log P
3.07
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.30
Polar Surface Area
20.23
Polarizability
15.77
Molar Refractivity
42.28
LOG S
-2.29
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation