Molecule

ID:36998

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅ClN₄O
Molecular Mass
432.9452
Exact Mass
432.17168912
Charge
0
InChI
InChI=1S/C25H24N4O.ClH/c30-24(27-23-14-8-3-9-15-23)19-29-18-22(17-26-16-20-10-4-1-5-11-20)25(28-29)21-12-6-2-7-13-21;/h1-15,18,26H,16-17,19H2,(H,27,30);1H
InChIKey
ZVERVPXHNXPFOB-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1nc(c(c1)CNCc1ccccc1)c1ccccc1)Nc1ccccc1.Cl
Isomeric Smiles
n1(cc(c(n1)c1ccccc1)CNCc1ccccc1)CC(=O)Nc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
13.274166
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5895042
LogD (pH = 7.4)
3.058378
Log P
4.6292887
Molar Refractivity
131.9481
Polarizability
47.44317
Polar Surface Area
58.95
Rotatable Bonds
8
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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