Molecule

ID:17634

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14)
InChIKey
SOAAGCCBFNEUKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)C(=O)C)C
Isomeric Smiles
c1(c(n(nc1C)CC(=O)O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
3.6482363
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1803281
LogD (pH = 7.4)
-3.593253
Log P
-0.51536393
Molar Refractivity
61.19
Polarizability
18.690144
Polar Surface Area
72.19
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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