Molecule

ID:79328

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClN₃O₂
Molecular Mass
313.73838
Exact Mass
313.06180432
Charge
0
InChI
InChI=1S/C16H12ClN3O2/c1-22-13-9-11(8-10-4-2-6-18-14(10)13)20-16(21)12-5-3-7-19-15(12)17/h2-9H,1H3,(H,20,21)
InChIKey
RUUCECQVFACKLV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=O)c2cccnc2Cl)cc2c1nccc2
Isomeric Smiles
N(c1cc2c(nccc2)c(c1)OC)C(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
10.047374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6707115
LogD (pH = 7.4)
2.6707222
Log P
2.6716635
Molar Refractivity
85.6852
Polarizability
33.1181
Polar Surface Area
64.11
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
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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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