Molecule
ID:62240
General Information
Molecular Formula
C₁₉H₂₈ClN₅O₃
Molecular Mass
409.91032
Exact Mass
409.18806746
Charge
0
InChI
InChI=1S/C19H27N5O3.ClH/c1-19(2,3)27-18(26)23-8-4-5-12(11-23)15-9-16-21-14-6-7-20-10-13(14)17(25)24(16)22-15;/h9,12,20,25H,4-8,10-11H2,1-3H3;1H
InChIKey
BJUWZXAKYRMVFC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)c1nn2c(c1)nc1c(c2O)CNCC1)OC(C)(C)C.Cl
Isomeric Smiles
n12c(nc3c(c1O)CNCC3)cc(n2)C1CN(C(=O)OC(C)(C)C)CCC1.Cl
Calculated Properties
JChem
Acid pKa
8.241016
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.301633
LogD (pH = 7.4)
0.15417218
Log P
0.6649535
Molar Refractivity
110.8518
Polarizability
38.857147
Polar Surface Area
91.99
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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