Molecule

ID:63605

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O₃
Molecular Mass
215.24958
Exact Mass
215.12699142
Charge
0
InChI
InChI=1S/C9H17N3O3/c1-9(2,3)15-8(14)12-4-6(5-12)7(13)11-10/h6H,4-5,10H2,1-3H3,(H,11,13)
InChIKey
IOXCKRNGHYJOAQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C1(CN(C1)C(=O)OC(C)(C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.7339325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.51856536
LogD (pH = 7.4)
-0.5173331
Log P
-0.5173155
Molar Refractivity
54.8667
Polarizability
21.198015
Polar Surface Area
84.66
Rotatable Bonds
3
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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