Molecule

ID:81889

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O
Molecular Mass
232.66566
Exact Mass
232.0403406
Charge
0
InChI
InChI=1S/C12H9ClN2O/c13-11(9-4-2-1-3-5-9)7-6-10(8-14)12(15)16/h1-7H,(H2,15,16)
InChIKey
IOGXULNIJZFAPK-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccccc1)/Cl)/C(=O)N
Isomeric Smiles
N#C/C(=C\C=C(\c1ccccc1)/Cl)/C(=O)N
Calculated Properties
JChem
Acid pKa
9.353778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.822334
LogD (pH = 7.4)
1.8265239
Log P
1.822281
Molar Refractivity
64.9705
Polarizability
23.846333
Polar Surface Area
66.88
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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