Molecule

ID:23762

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)13-8-5-4-7(6-12-8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey
QCCYRUYZQOXLGV-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(cn1)C(=O)O
Isomeric Smiles
c1(cnc(cc1)NC(=O)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8068488
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.28632927
LogD (pH = 7.4)
-1.242837
Log P
1.8723547
Molar Refractivity
60.0362
Polarizability
22.211
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
References
Bioactivity
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