Molecule

ID:62168

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇Cl₂N₃O
Molecular Mass
348.31108
Exact Mass
347.15311786
Charge
0
InChI
InChI=1S/C16H25N3O.2ClH/c1-19(2)15(20)16(9-12-17-13-10-16)8-5-7-14-6-3-4-11-18-14;;/h3-4,6,11,17H,5,7-10,12-13H2,1-2H3;2*1H
InChIKey
QXSOODHLXMOBRI-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1(CCCc2ccccn2)CCNCC1)C.Cl.Cl
Isomeric Smiles
C(=O)(C1(CCCc2ncccc2)CCNCC1)N(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3571713
LogD (pH = 7.4)
-1.4257727
Log P
1.2004095
Molar Refractivity
80.5092
Polarizability
31.61799
Polar Surface Area
45.23
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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