Molecule

ID:62031

General Information
Structure
Molecular Formula
C₂₀H₃₁Cl₂N₅O
Molecular Mass
428.39904
Exact Mass
427.190566
Charge
0
InChI
InChI=1S/C20H29N5O.2ClH/c1-13-17(7-8-20(26)23-16-5-3-4-6-16)14(2)25-19(22-13)11-18(24-25)15-9-10-21-12-15;;/h11,15-16,21H,3-10,12H2,1-2H3,(H,23,26);2*1H
InChIKey
DAYPRFZUEOVXPS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCC1)CCc1c(C)nc2n(c1C)nc(c2)C1CCNC1.Cl.Cl
Isomeric Smiles
n12c(nc(c(c2C)CCC(=O)NC2CCCC2)C)cc(n1)C1CNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.272396
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4499934
LogD (pH = 7.4)
-1.0600157
Log P
1.7839433
Molar Refractivity
112.8236
Polarizability
39.206673
Polar Surface Area
71.32
Rotatable Bonds
5
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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