Molecule

ID:54999

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClN₃O₂
Molecular Mass
299.79638
Exact Mass
299.14005464
Charge
0
InChI
InChI=1S/C14H21N3O2.ClH/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17;/h2-5H,1,6-11,15H2,(H,16,18);1H
InChIKey
JBGVOKNVUPGGPF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)N)NCCCN1CCOCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(N)cc1)NCCCN1CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
15.768619
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4530653
LogD (pH = 7.4)
-0.0726826
Log P
0.07874003
Molar Refractivity
76.6925
Polarizability
28.682709
Polar Surface Area
67.59
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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