Molecule
ID:37818
General Information
Molecular Formula
C₂₁H₂₈ClN₅O₂
Molecular Mass
417.93232
Exact Mass
417.19315284
Charge
0
InChI
InChI=1S/C21H27N5O2.ClH/c1-14-6-3-4-8-17(14)23-20(27)15-7-5-11-26(13-15)21(28)19-16-12-22-10-9-18(16)25(2)24-19;/h3-4,6,8,15,22H,5,7,9-13H2,1-2H3,(H,23,27);1H
InChIKey
CNIUZBLYHJRXOJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)Nc1ccccc1C.Cl
Isomeric Smiles
C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)Nc1ccccc1C)C.Cl
Calculated Properties
JChem
Acid pKa
14.131063
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1446635
LogD (pH = 7.4)
0.5658999
Log P
1.551227
Molar Refractivity
121.5531
Polarizability
40.8652
Polar Surface Area
79.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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