Molecule

ID:21600

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
KFEHAYRYAXSMBJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(NN)COc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.226261
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.79276305
LogD (pH = 7.4)
0.79407984
Log P
0.7941842
Molar Refractivity
49.7169
Polarizability
19.238487
Polar Surface Area
64.35
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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