Molecule

ID:53827

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₃
Molecular Mass
265.30826
Exact Mass
265.14264148
Charge
0
InChI
InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-15-11(14)9-18-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15)(H,16,17)
InChIKey
NZZIRKJHGWHHKQ-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1
Isomeric Smiles
N(=C(\COc1ccccc1)/N)/NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.913645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6400528
LogD (pH = 7.4)
1.6286495
Log P
1.6402448
Molar Refractivity
70.9023
Polarizability
27.682198
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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