Molecule

ID:76261

General Information
Structure
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3
InChIKey
SJGURXGUNLVMAQ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nn1C)C(C)(C)C
Isomeric Smiles
n1c(C(C)(C)C)cc(n1C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.442897
LogD (pH = 7.4)
2.4429257
Log P
2.4429262
Molar Refractivity
64.2475
Polarizability
19.978525
Polar Surface Area
34.89
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
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Molecule Details
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References
Bioactivity
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