Molecule

ID:122742

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆ClN₃O₂
Molecular Mass
305.75944
Exact Mass
305.09310445
Charge
0
InChI
InChI=1S/C15H15N3O2.ClH/c1-11(19)18-14-7-3-2-6-13(14)15(20)17-10-12-5-4-8-16-9-12;/h2-9H,10H2,1H3,(H,17,20)(H,18,19);1H
InChIKey
XREWQNPGIRLOBP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1C(=O)NCc1cccnc1.Cl
Isomeric Smiles
c1(C(=O)NCc2cnccc2)c(NC(=O)C)cccc1.Cl
Calculated Properties
JChem
Acid pKa
12.767009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3695449
LogD (pH = 7.4)
1.4410579
Log P
1.4420732
Molar Refractivity
77.3518
Polarizability
28.576992
Polar Surface Area
71.09
Rotatable Bonds
4
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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