Molecule

ID:106019

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉ClN₄O₂
Molecular Mass
489.00846
Exact Mass
488.19790387
Charge
0
InChI
InChI=1S/C28H28N4O2.ClH/c1-30(2)15-17-10-11-32-20(12-17)13-18-8-9-19(14-24(18)32)25-26(28(34)29-27(25)33)22-16-31(3)23-7-5-4-6-21(22)23;/h4-9,13-14,16-17H,10-12,15H2,1-3H3,(H,29,33,34);1H
InChIKey
WMVQGKBSNAIMHI-UHFFFAOYSA-N
Canonic Smiles
CN(CC1CCn2c(C1)cc1c2cc(cc1)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C)C.Cl
Isomeric Smiles
Cl.CN(C)CC1CCn2c(C1)cc1c2cc(cc1)C1=C(C(=O)NC1=O)c1cn(C)c2c1cccc2
Calculated Properties
JChem
Acid pKa
9.507994
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22261591
LogD (pH = 7.4)
1.1890354
Log P
2.9555104
Molar Refractivity
134.8922
Polarizability
53.49741
Polar Surface Area
59.27
Rotatable Bonds
4
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
References
Bioactivity
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