Molecule

ID:23735

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)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
YPWKLBCTOUEZKE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccc(n1)Cl
Isomeric Smiles
c1c(nc(cc1)NC(=O)C(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
11.917957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2114978
LogD (pH = 7.4)
3.211487
Log P
3.2114995
Molar Refractivity
58.6461
Polarizability
21.784525
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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