Molecule

ID:6290

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₄
Molecular Mass
280.66386
Exact Mass
280.02508446
Charge
0
InChI
InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKey
OUQVKRKGTAUJQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
Isomeric Smiles
O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
Calculated Properties
JChem
Acid pKa
3.1781414
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.4519943
LogD (pH = 7.4)
-1.9835198
Log P
1.8538567
Molar Refractivity
67.886
Polarizability
26.594555
Polar Surface Area
99.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-3.23
Solubility (Water)
1.67e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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