Molecule

ID:44936

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅Cl₂N₃O₂
Molecular Mass
362.2946
Exact Mass
361.13238242
Charge
0
InChI
InChI=1S/C16H24ClN3O2.ClH/c1-16(2,3)15(22)19-13-4-6-18-14(17)12(13)9-20-7-5-11(8-20)10-21;/h4,6,11,21H,5,7-10H2,1-3H3,(H,18,19,22);1H
InChIKey
VPGIFLNEYZCIDQ-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(C1)Cc1c(Cl)nccc1NC(=O)C(C)(C)C.Cl
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)CN1CCC(C1)CO)Cl.Cl
Calculated Properties
JChem
Acid pKa
12.799967
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.40752915
LogD (pH = 7.4)
1.7833791
Log P
1.9340872
Molar Refractivity
90.7178
Polarizability
34.24894
Polar Surface Area
65.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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