Molecule

ID:15821

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀Cl₃N₃
Molecular Mass
418.8313
Exact Mass
417.15053102
Charge
0
InChI
InChI=1S/C20H27N3.3ClH/c1-17-5-2-3-7-20(17)16-23-11-8-18(9-12-23)13-22-15-19-6-4-10-21-14-19;;;/h2-7,10,14,18,22H,8-9,11-13,15-16H2,1H3;3*1H
InChIKey
WJPUOHZKWQSPIP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1CN1CCC(CC1)CNCc1cccnc1.Cl.Cl.Cl
Isomeric Smiles
Cl.Cl.Cl.c1cncc(c1)CNCC1CCN(CC1)Cc1ccccc1C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.5520728
LogD (pH = 7.4)
-1.3454298
Log P
3.0392237
Molar Refractivity
97.072
Polarizability
37.907864
Polar Surface Area
28.16
Rotatable Bonds
6
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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