Molecule

ID:124249

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H12N2O.ClH/c13-8-12(15)14-11-7-3-5-9-4-1-2-6-10(9)11;/h1-7H,8,13H2,(H,14,15);1H
InChIKey
DGUKPHFAODEZAU-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1cccc2c1cccc2.Cl
Isomeric Smiles
c1(NC(=O)CN)c2c(ccc1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
12.876756
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0967444
LogD (pH = 7.4)
0.5976453
Log P
1.276303
Molar Refractivity
60.7309
Polarizability
24.295063
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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