Molecule

ID:30181

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₃
Molecular Mass
289.8031
Exact Mass
289.13457534
Charge
0
InChI
InChI=1S/C16H19N3.ClH/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16;/h2-7,10-11,17-18H,8-9,12H2,1H3;1H
InChIKey
HAHOETJPKGICFB-UHFFFAOYSA-N
Canonic Smiles
Cn1cccc1CNCCc1c[nH]c2c1cccc2.Cl
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNCc1n(ccc1)C.Cl
Calculated Properties
JChem
Acid pKa
17.16755
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.31004652
LogD (pH = 7.4)
0.7622501
Log P
2.8670523
Molar Refractivity
79.2931
Polarizability
31.66464
Polar Surface Area
32.75
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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