Molecule

ID:54997

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅ClN₄O
Molecular Mass
396.9131
Exact Mass
396.17168912
Charge
0
InChI
InChI=1S/C22H24N4O.ClH/c1-16-8-10-17(11-9-16)22(27)26(18-6-4-3-5-7-18)15-20-19-14-23-13-12-21(19)25(2)24-20;/h3-11,23H,12-15H2,1-2H3;1H
InChIKey
VIPNSCRNLUTPTC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
Isomeric Smiles
C1CNCc2c1n(nc2CN(C(=O)c1ccc(cc1)C)c1ccccc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2691967
LogD (pH = 7.4)
1.979556
Log P
2.96596
Molar Refractivity
119.2879
Polarizability
40.94924
Polar Surface Area
50.16
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
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References
Bioactivity
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