Molecule

ID:48887

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H17N3O2.ClH/c14-11(8-10-4-2-1-3-5-10)13(18)16-7-6-15-12(17)9-16;/h1-5,11H,6-9,14H2,(H,15,17);1H
InChIKey
CRYQMPLAIRDGQI-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)C(Cc1ccccc1)N.Cl
Isomeric Smiles
N1(C(=O)C(Cc2ccccc2)N)CC(=O)NCC1.Cl
Calculated Properties
JChem
Acid pKa
14.250545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7035995
LogD (pH = 7.4)
-1.0356392
Log P
-0.5587836
Molar Refractivity
67.5664
Polarizability
26.437998
Polar Surface Area
75.43
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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