Molecule

ID:79295

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O₄
Molecular Mass
283.6678
Exact Mass
283.0359835
Charge
0
InChI
InChI=1S/C11H10ClN3O4/c1-11(2)18-9(16)6(10(17)19-11)5-13-8-4-3-7(12)14-15-8/h3-5H,1-2H3,(H,13,15)
InChIKey
MNTHXKNYVDWFFC-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(C)(C)OC(=O)C1=CNc1ccc(nn1)Cl
Isomeric Smiles
O1C(=O)C(=CNc2ccc(nn2)Cl)C(=O)OC1(C)C
Calculated Properties
JChem
Acid pKa
9.6673565
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3598963
LogD (pH = 7.4)
1.3577197
Log P
1.3599432
Molar Refractivity
69.4627
Polarizability
25.287226
Polar Surface Area
90.41
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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