Molecule

ID:86251

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁ClN₄O₃
Molecular Mass
340.80524
Exact Mass
340.13021823
Charge
0
InChI
InChI=1S/C15H21ClN4O3/c16-11-14(21)17-12-1-2-13(19-3-7-22-8-4-19)18-15(12)20-5-9-23-10-6-20/h1-2H,3-11H2,(H,17,21)
InChIKey
SJYBNCVQHQLDMW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(nc1N1CCOCC1)N1CCOCC1
Isomeric Smiles
n1c(c(ccc1N1CCOCC1)NC(=O)CCl)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.835859
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.12808982
LogD (pH = 7.4)
1.3632531
Log P
1.4986295
Molar Refractivity
91.1505
Polarizability
33.17881
Polar Surface Area
66.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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