Molecule

ID:71103

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClN₂O₂
Molecular Mass
286.71304
Exact Mass
286.05090528
Charge
0
InChI
InChI=1S/C15H11ClN2O2/c1-20-11-5-3-10(4-6-11)17-14-12-8-9(16)2-7-13(12)18-15(14)19/h2-8H,1H3,(H,17,18,19)
InChIKey
YEIBAMIHMSMHOB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
N1C(=O)/C(=N\c2ccc(cc2)OC)/c2cc(ccc12)Cl
Calculated Properties
JChem
Acid pKa
10.0387125
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5596633
LogD (pH = 7.4)
3.5587285
Log P
3.5596755
Molar Refractivity
80.4886
Polarizability
29.154448
Polar Surface Area
50.69
Rotatable Bonds
2
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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