Molecule

ID:113235

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c1-2-3-6-9-15-12-8-5-4-7-11(12)14-13(15)10-16/h4-5,7-8,16H,2-3,6,9-10H2,1H3
InChIKey
MBPKUACQBFWOCB-UHFFFAOYSA-N
Canonic Smiles
CCCCCn1c(CO)nc2c1cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)CCCCC)CO
Calculated Properties
JChem
Acid pKa
13.974265
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5070784
LogD (pH = 7.4)
2.5567892
Log P
2.5574644
Molar Refractivity
64.4827
Polarizability
26.260008
Polar Surface Area
38.05
Rotatable Bonds
5
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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