Molecule

ID:101713

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O
Molecular Mass
202.29212
Exact Mass
202.1357652
Charge
0
InChI
InChI=1S/C14H18O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKey
NHBBLULITNXPDY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1)Cc1ccccc1
Isomeric Smiles
C(=O)(Cc1ccccc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
15.570508
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.054122
LogD (pH = 7.4)
4.054122
Log P
4.054122
Molar Refractivity
62.1189
Polarizability
24.430584
Polar Surface Area
17.07
Rotatable Bonds
3
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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