Molecule

ID:115654

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c1-6(13)12-4-2-9(3-5-12)7(14)10-8(15)11-9/h2-5H2,1H3,(H2,10,11,14,15)
InChIKey
JWWJTVOLGNBKIP-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C2(N1)CCN(CC2)C(=O)C
Isomeric Smiles
N1C(=O)NC2(C1=O)CCN(C(=O)C)CC2
Calculated Properties
JChem
Acid pKa
10.17578
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9683826
LogD (pH = 7.4)
-1.9690918
Log P
-1.9683728
Molar Refractivity
50.8082
Polarizability
19.61928
Polar Surface Area
78.51
Rotatable Bonds
0
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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