Molecule

ID:47048

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇ClN₂O
Molecular Mass
298.85138
Exact Mass
298.18119117
Charge
0
InChI
InChI=1S/C16H26N2O.ClH/c1-3-18(4-2)15-8-5-9-16(11-15)19-13-14-7-6-10-17-12-14;/h5,8-9,11,14,17H,3-4,6-7,10,12-13H2,1-2H3;1H
InChIKey
CWRXGILMGWJVDY-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cccc(c1)OCC1CCCNC1)CC.Cl
Isomeric Smiles
c1(cc(OCC2CNCCC2)ccc1)N(CC)CC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.508273
LogD (pH = 7.4)
0.21790151
Log P
2.78315
Molar Refractivity
81.3226
Polarizability
31.377085
Polar Surface Area
24.5
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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