Molecule
ID:48724
General Information
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H12N2O.ClH/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12;/h1-4H,5-7,11H2;1H
InChIKey
IQGZMQKDAYHBNS-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)N1CCc2c1cccc2.Cl
Isomeric Smiles
N1(c2c(CC1)cccc2)C(=O)CN.Cl
Calculated Properties
JChem
Acid pKa
17.715267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1765935
LogD (pH = 7.4)
-0.48213258
Log P
0.19078092
Molar Refractivity
50.7062
Polarizability
19.683668
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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