Molecule

ID:23740

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)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
HDLIWEMWMDOCHM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1nccc(c1)Cl
Isomeric Smiles
c1cnc(cc1Cl)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.905487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9900556
LogD (pH = 7.4)
2.9912934
Log P
2.9913223
Molar Refractivity
57.5848
Polarizability
21.726368
Polar Surface Area
41.99
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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