Molecule

ID:85238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H2,16,17)
InChIKey
HDPCUXRMKMKCJQ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccc(cc1)C)/Cl)/C(=O)N
Isomeric Smiles
N#C/C(=C\C=C(\c1ccc(cc1)C)/Cl)/C(=O)N
Calculated Properties
JChem
Acid pKa
9.299992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3357625
LogD (pH = 7.4)
2.3404946
Log P
2.3357024
Molar Refractivity
70.0117
Polarizability
25.607925
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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