Molecule

ID:23759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H13ClN2O/c1-10(2,3)9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
InChIKey
TXYASGLTJVGMHT-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(c1)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cncc(c1)NC(=O)C(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.342089
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3964453
LogD (pH = 7.4)
2.3968549
Log P
2.396865
Molar Refractivity
57.2713
Polarizability
21.735903
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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