Molecule

ID:45606

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₃
Molecular Mass
214.60578
Exact Mass
214.01451977
Charge
0
InChI
InChI=1S/C8H7ClN2O3/c9-5-1-2-10-6(3-5)8(14)11-4-7(12)13/h1-3H,4H2,(H,11,14)(H,12,13)
InChIKey
BERLGDFOMLYTFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cc(Cl)ccn1
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8182793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.329243
LogD (pH = 7.4)
-3.1950073
Log P
0.29776806
Molar Refractivity
48.3936
Polarizability
18.541952
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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