Molecule

ID:17545

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
YABWUHTZYHYWMR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(=O)n1CCC(=O)O
Isomeric Smiles
n1(c(cc(nc1=O)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.303831
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4705557
LogD (pH = 7.4)
-3.2097957
Log P
-0.24958652
Molar Refractivity
51.0551
Polarizability
18.866688
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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