Molecule

ID:90458

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O
Molecular Mass
148.20168
Exact Mass
148.088815
Charge
0
InChI
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKey
FFSAXUULYPJSKH-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)CCC
Calculated Properties
JChem
Acid pKa
17.337074
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6759977
LogD (pH = 7.4)
2.6759977
Log P
2.6759977
Molar Refractivity
45.6887
Polarizability
17.765135
Polar Surface Area
17.07
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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