Molecule

ID:64453

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H8N2O.ClH/c11-6-7-5-9-8-3-1-2-4-10(7)8;/h1-5,11H,6H2;1H
InChIKey
ZXSCENNAYDRCCJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2n1cccc2.Cl
Isomeric Smiles
n12c(ncc1CO)cccc2.Cl
Calculated Properties
JChem
Acid pKa
14.5049
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6591261
LogD (pH = 7.4)
-0.10718145
Log P
-0.08779922
Molar Refractivity
42.6298
Polarizability
15.740868
Polar Surface Area
37.53
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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