Molecule

ID:72067

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
ONPLCUHLIAMYCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc(=O)[nH]c1C
Isomeric Smiles
c1(c([nH]c(=O)nc1C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3174424
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4320742
LogD (pH = 7.4)
-3.174213
Log P
-0.22381258
Molar Refractivity
50.5989
Polarizability
18.866688
Polar Surface Area
78.76
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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