Molecule

ID:70548

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2
InChIKey
QNODIIQQMGDSEF-UHFFFAOYSA-N
Canonic Smiles
O=C(C1(O)CCCCC1)c1ccccc1
Isomeric Smiles
C(=O)(c1ccccc1)C1(CCCCC1)O
Calculated Properties
JChem
Acid pKa
12.978443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7410629
LogD (pH = 7.4)
2.741062
Log P
2.7410629
Molar Refractivity
59.217
Polarizability
23.15909
Polar Surface Area
37.3
Rotatable Bonds
2
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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