Molecule

ID:89126

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)16-10(15)13-9-5-4-8(7-14)6-12-9/h4-7H,1-3H3,(H,12,13,15)
InChIKey
WZROBBWIJBBWQP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)NC(=O)OC(C)(C)C
Isomeric Smiles
N(c1ncc(cc1)C=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.810546
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9731575
LogD (pH = 7.4)
1.9734886
Log P
1.9734944
Molar Refractivity
61.0908
Polarizability
22.461037
Polar Surface Area
68.29
Rotatable Bonds
4
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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