Molecule

ID:11264

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c1-6-5-8(12-7(2)11-6)13-9(14)3-4-10(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKey
IUHJAFOLNWNZLH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)Nc1cc(C)nc(n1)C
Isomeric Smiles
c1(nc(nc(c1)C)C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4896433
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3120407
LogD (pH = 7.4)
-2.8356345
Log P
-0.25972816
Molar Refractivity
58.008
Polarizability
21.249138
Polar Surface Area
92.18
Rotatable Bonds
4
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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