Molecule

ID:53801

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₃
Molecular Mass
299.75332
Exact Mass
299.10366913
Charge
0
InChI
InChI=1S/C13H18ClN3O3/c1-13(2,3)20-12(18)17-16-11(15)8-19-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H2,15,16)(H,17,18)
InChIKey
RDEOMXSPCUISMT-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/COc1cccc(c1)Cl)\N
Isomeric Smiles
N(=C(\COc1cccc(c1)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)
2.2440975
LogD (pH = 7.4)
2.2326941
Log P
2.2442894
Molar Refractivity
75.7071
Polarizability
29.59753
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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