Molecule

ID:54081

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂
Molecular Mass
196.67662
Exact Mass
196.07672611
Charge
0
InChI
InChI=1S/C10H12N2.ClH/c1-12(2)10(8-11)9-6-4-3-5-7-9;/h3-7,10H,1-2H3;1H
InChIKey
KWUBGCKZSZGIQB-UHFFFAOYSA-N
Canonic Smiles
CN(C(c1ccccc1)C#N)C.Cl
Isomeric Smiles
C(c1ccccc1)(C#N)N(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.964304
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.516945
LogD (pH = 7.4)
1.6603588
Log P
1.662531
Molar Refractivity
49.4099
Polarizability
19.078053
Polar Surface Area
27.03
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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