Molecule

ID:58209

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H11ClN2O/c1-5(2)11-4-7(8(9)12)6(3)10-11/h4-5H,1-3H3
InChIKey
IOHWFEIKEHDXAQ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cn(nc1C)C(C)C
Isomeric Smiles
n1(cc(c(n1)C)C(=O)Cl)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4966617
LogD (pH = 7.4)
1.4967701
Log P
1.4967716
Molar Refractivity
59.835
Polarizability
18.147793
Polar Surface Area
34.89
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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