Molecule

ID:42337

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₃O₂
Molecular Mass
271.74322
Exact Mass
271.10875451
Charge
0
InChI
InChI=1S/C12H17N3O2.ClH/c13-17-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11;/h1-5H,6-10,13H2;1H
InChIKey
PWFDDLWYWJGXGB-UHFFFAOYSA-N
Canonic Smiles
NOCC(=O)N1CCN(CC1)c1ccccc1.Cl
Isomeric Smiles
N1(C(=O)CON)CCN(CC1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
18.05001
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4864258
LogD (pH = 7.4)
0.49399996
Log P
0.49409696
Molar Refractivity
66.5798
Polarizability
25.221323
Polar Surface Area
58.8
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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