Molecule

ID:40548

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O₄
Molecular Mass
268.65316
Exact Mass
268.02508446
Charge
0
InChI
InChI=1S/C11H9ClN2O4/c12-5-1-2-9(15)6(3-5)7-4-8(10(16)17)14-11(18)13-7/h1-4,7,15H,(H,16,17)(H2,13,14,18)
InChIKey
OZNAIHQOZVSJTB-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=CC(N1)c1cc(Cl)ccc1O)C(=O)O
Isomeric Smiles
C1(=CC(NC(=O)N1)c1c(ccc(c1)Cl)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5048258
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.192132
LogD (pH = 7.4)
-2.605422
Log P
0.7952463
Molar Refractivity
64.1889
Polarizability
24.063467
Polar Surface Area
98.66
Rotatable Bonds
2
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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