Molecule

ID:125514

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₃O₂
Molecular Mass
317.77014
Exact Mass
317.09310445
Charge
0
InChI
InChI=1S/C16H16ClN3O2/c1-2-22-14-9-11-6-8-20(13(11)10-12(14)17)16(21)19-15-5-3-4-7-18-15/h3-5,7,9-10H,2,6,8H2,1H3,(H,18,19,21)
InChIKey
OCFLVVOXCVJFTI-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2CCN(c2cc1Cl)C(=O)Nc1ccccn1
Isomeric Smiles
c1cccnc1NC(=O)N1c2cc(Cl)c(cc2CC1)OCC
Calculated Properties
JChem
Acid pKa
11.041909
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1936934
LogD (pH = 7.4)
3.2023683
Log P
3.2025762
Molar Refractivity
86.6515
Polarizability
32.407566
Polar Surface Area
54.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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