Molecule

ID:13872

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃Cl₂N₃O
Molecular Mass
332.26862
Exact Mass
331.12181773
Charge
0
InChI
InChI=1S/C15H21N3O.2ClH/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14;;/h4,6,8-11,17H,3,5,7,16H2,1-2H3;2*1H
InChIKey
UWWYFQYAIHDLFL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NCCCC(N)C)c2c(c1)cccn2.Cl.Cl
Isomeric Smiles
c12c(cc(cc1cccn2)OC)NCCCC(C)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
17.878048
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4029169
LogD (pH = 7.4)
-1.0879605
Log P
1.642921
Molar Refractivity
78.5149
Polarizability
31.378551
Polar Surface Area
60.17
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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