Molecule

ID:45595

General Information
Structure
Molecular Formula
C₉H₉ClN₂O₂
Molecular Mass
212.63296
Exact Mass
212.03525522
Charge
0
InChI
InChI=1S/C9H9ClN2O2/c10-6-1-2-12-8(3-6)9(13)14-7-4-11-5-7/h1-3,7,11H,4-5H2
InChIKey
ZUFJCSTWTJSLIJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nccc(c1)Cl)OC1CNC1
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)OC1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6393192
LogD (pH = 7.4)
0.06703455
Log P
1.0727841
Molar Refractivity
50.7848
Polarizability
20.276464
Polar Surface Area
51.22
Rotatable Bonds
3
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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