Molecule

ID:83155

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-4-5-12-6-7(8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey
UHGXHDOYHCDENE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccncc1C(=O)O
Isomeric Smiles
N(c1c(cncc1)C(=O)O)C(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
2.1823568
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7978372
LogD (pH = 7.4)
-0.5519395
Log P
0.95727
Molar Refractivity
59.7227
Polarizability
22.208666
Polar Surface Area
79.29
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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