Molecule

ID:92192

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O
Molecular Mass
196.63356
Exact Mass
196.0403406
Charge
0
InChI
InChI=1S/C9H9ClN2O/c1-12-8(5-7(6-10)11-12)9-3-2-4-13-9/h2-5H,6H2,1H3
InChIKey
DZUIHVJDKDNADW-UHFFFAOYSA-N
Canonic Smiles
ClCc1nn(c(c1)c1ccco1)C
Isomeric Smiles
o1c(ccc1)c1cc(nn1C)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6972836
LogD (pH = 7.4)
1.6972929
Log P
1.6972929
Molar Refractivity
61.7107
Polarizability
20.37263
Polar Surface Area
30.96
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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