Molecule

ID:87597

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
InChIKey
HTOZHTBIOGGHDJ-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)CCCC
Calculated Properties
JChem
Acid pKa
15.458336
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.180813
LogD (pH = 7.4)
2.180813
Log P
2.180813
Molar Refractivity
42.6806
Polarizability
16.459616
Polar Surface Area
30.21
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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