Molecule

ID:45590

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c1-10(2,9(14)15)12-8(13)7-3-5-11-6-4-7/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKey
CXHYVCXSBORRGU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
2.987119
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9048748
LogD (pH = 7.4)
-3.1229296
Log P
-0.30214316
Molar Refractivity
53.168
Polarizability
20.210577
Polar Surface Area
79.29
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
No Data Available
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Molecule Details
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References
Bioactivity
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