Molecule

ID:52031

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2,(H,15,16)
InChIKey
AHWGBTCRPVCUBP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)NC1CCCCC1
Isomeric Smiles
C(=O)(c1c(cccc1)N)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
15.506004
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6668484
LogD (pH = 7.4)
2.6678934
Log P
2.6679068
Molar Refractivity
65.7477
Polarizability
24.620148
Polar Surface Area
55.12
Rotatable Bonds
2
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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