Molecule

ID:55495

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H10N2O.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2;1H
InChIKey
HZSPIKXOEOIYLU-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c(o1)cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)nc(o2)CCN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2051072
LogD (pH = 7.4)
-1.096035
Log P
0.755813
Molar Refractivity
45.2229
Polarizability
18.971376
Polar Surface Area
52.05
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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