Molecule

ID:126459

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O₃
Molecular Mass
335.78542
Exact Mass
335.10366913
Charge
0
InChI
InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)
InChIKey
QPKMIYNBZGPJAR-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)CN1CC(CC1=O)c1ccc(cc1)Cl
Isomeric Smiles
C1CN(CC(=O)N1)C(=O)CN1CC(CC1=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.859613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41152716
LogD (pH = 7.4)
-0.41152725
Log P
-0.41152713
Molar Refractivity
85.0607
Polarizability
32.85899
Polar Surface Area
69.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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