Molecule

ID:118711

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c1-5-9(6(2)12-11-5)10-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKey
DEIBDFGWJPSLEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)Nc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.02274
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8868489
LogD (pH = 7.4)
-3.5150738
Log P
-0.6375223
Molar Refractivity
55.2429
Polarizability
19.858898
Polar Surface Area
95.08
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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