Molecule

ID:30979

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-9(2,3)6-4-5(7(12)13)10-8(14)11-6/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKey
VJBOARHIJSWQLY-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(cc(n1)C(C)(C)C)C(=O)O
Isomeric Smiles
c1(nc(cc(n1)C(C)(C)C)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.436608
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.34661862
LogD (pH = 7.4)
-0.9941136
Log P
2.399296
Molar Refractivity
49.8273
Polarizability
18.856398
Polar Surface Area
83.31
Rotatable Bonds
2
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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