Molecule

ID:82179

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O
Molecular Mass
248.70812
Exact Mass
248.07164073
Charge
0
InChI
InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
InChIKey
XLYNVJJFQHWCEU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc[n+](c1)Cc1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(cc(ccc1)C(=O)N)Cc1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
12.175936
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.6126814
LogD (pH = 7.4)
-2.612675
Log P
-2.6126816
Molar Refractivity
63.7475
Polarizability
23.856531
Polar Surface Area
46.97
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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