Molecule

ID:124244

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H10N2O3.ClH/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6H2,(H,11,12)(H,13,14);1H
InChIKey
KFLMWWKYTNGCHC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)COCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.780047
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.98560315
LogD (pH = 7.4)
-2.525983
Log P
-0.39986897
Molar Refractivity
51.9472
Polarizability
21.374826
Polar Surface Area
75.21
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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