Molecule

ID:15204

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c9-6-1-2-7(11-5-6)10-4-3-8(12)13/h1-2,5H,3-4H2,(H,10,11)(H,12,13)
InChIKey
NRPAHEVMQSRBRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ccc(cn1)Cl
Isomeric Smiles
c1(ccc(cn1)Cl)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5967314
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6884237
LogD (pH = 7.4)
-2.1559303
Log P
0.036503516
Molar Refractivity
49.9972
Polarizability
18.575344
Polar Surface Area
62.22
Rotatable Bonds
4
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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