Molecule
ID:48677
General Information
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H11ClN2O/c10-8-2-1-3-9(11-8)12-4-6-13-7-5-12/h1-3H,4-7H2
InChIKey
RCTMSAAXJZTYHV-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)cccc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0633926
LogD (pH = 7.4)
2.063791
Log P
2.0637963
Molar Refractivity
53.5838
Polarizability
19.856298
Polar Surface Area
25.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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