Molecule

ID:42891

General Information
Structure
Molecular Formula
C₉H₉ClN₂O
Molecular Mass
196.63356
Exact Mass
196.0403406
Charge
0
InChI
InChI=1S/C9H9ClN2O/c1-11-5-9-12-7-4-6(10)2-3-8(7)13-9/h2-4,11H,5H2,1H3
InChIKey
UTUDOEKMJVZXSM-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c(o1)ccc(c2)Cl
Isomeric Smiles
n1c2c(oc1CNC)ccc(c2)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7167317
LogD (pH = 7.4)
0.99681354
Log P
1.5554254
Molar Refractivity
50.1029
Polarizability
20.897516
Polar Surface Area
38.06
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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