Molecule

ID:38123

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12)
InChIKey
QAQUTJMSBGEFAX-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)C1CC1
Isomeric Smiles
c1c(nc(nc1O)C1CC1)CCl
Calculated Properties
JChem
Acid pKa
12.604753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3947494
LogD (pH = 7.4)
2.39475
Log P
2.3947527
Molar Refractivity
46.385
Polarizability
17.583776
Polar Surface Area
46.01
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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