Molecule

ID:48678

General Information
Structure
MolImage
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)12-5-4-7(13)6-12/h1-3,7,13H,4-6H2
InChIKey
LPHWEYJVBHTFQX-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1cccc(n1)Cl
Isomeric Smiles
N1(c2nc(Cl)ccc2)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829906
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5399739
LogD (pH = 7.4)
1.5403911
Log P
1.5403965
Molar Refractivity
53.3682
Polarizability
19.786503
Polar Surface Area
36.36
Rotatable Bonds
1
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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