Molecule

ID:42798

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₂O
Molecular Mass
174.62804
Exact Mass
174.05599066
Charge
0
InChI
InChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
InChIKey
FLQGSJGVOCVQJM-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)C(C)(C)C
Isomeric Smiles
n1c(noc1CCl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.866366
LogD (pH = 7.4)
2.866366
Log P
2.866366
Molar Refractivity
44.1948
Polarizability
16.46748
Polar Surface Area
38.92
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
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References
Bioactivity
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