Molecule

ID:23131

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,15H2,(H,16,17)
InChIKey
CPWKRSWUPXTENQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.527527
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8399205
LogD (pH = 7.4)
2.8402421
Log P
2.8402493
Molar Refractivity
71.0967
Polarizability
25.939663
Polar Surface Area
55.12
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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