Molecule

ID:122681

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₃O₃
Molecular Mass
337.8013
Exact Mass
337.1193192
Charge
0
InChI
InChI=1S/C16H19N3O3.ClH/c1-19(2)10-9-17-15(20)12-6-3-4-7-13(12)18-16(21)14-8-5-11-22-14;/h3-8,11H,9-10H2,1-2H3,(H,17,20)(H,18,21);1H
InChIKey
XXZGXEOOSKJPSQ-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1ccccc1NC(=O)c1ccco1)C.Cl
Isomeric Smiles
c1(c(NC(=O)c2occc2)cccc1)C(=O)NCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
9.165736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.017726
LogD (pH = 7.4)
0.7225674
Log P
1.4947766
Molar Refractivity
85.9766
Polarizability
31.549658
Polar Surface Area
74.58
Rotatable Bonds
6
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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