Molecule

ID:53811

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N₃O₃
Molecular Mass
334.19838
Exact Mass
333.06469678
Charge
0
InChI
InChI=1S/C13H17Cl2N3O3/c1-13(2,3)21-12(19)18-17-11(16)7-20-10-5-8(14)4-9(15)6-10/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
InChIKey
BOGCKFVKLWHDNU-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\NC(=O)OC(C)(C)C)/COc1cc(Cl)cc(c1)Cl
Isomeric Smiles
N(=C(\COc1cc(cc(c1)Cl)Cl)/N)/NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.913645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8481421
LogD (pH = 7.4)
2.8367388
Log P
2.848334
Molar Refractivity
80.5119
Polarizability
31.538113
Polar Surface Area
85.94
Rotatable Bonds
6
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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