Molecule

ID:36342

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-14(2)13-11(16)8-15(9-12(17)18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKey
JZGJDNLYRUUYMP-UHFFFAOYSA-N
Canonic Smiles
CN(NC(=O)CN(c1ccccc1)CC(=O)O)C
Isomeric Smiles
C(=O)(CN(CC(=O)O)c1ccccc1)NN(C)C
Calculated Properties
JChem
Acid pKa
4.400557
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0339409
LogD (pH = 7.4)
-2.789884
Log P
0.09960814
Molar Refractivity
67.5714
Polarizability
25.69825
Polar Surface Area
72.88
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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