Molecule

ID:51178

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-13(2)11(16)12-9-5-3-8(4-6-9)7-10(14)15/h3-6H,7H2,1-2H3,(H,12,16)(H,14,15)
InChIKey
TVEGFBPKQSUDFG-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)Nc1ccc(cc1)CC(=O)O)C
Isomeric Smiles
C(=O)(Nc1ccc(CC(=O)O)cc1)N(C)C
Calculated Properties
JChem
Acid pKa
3.813785
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7263714
LogD (pH = 7.4)
-2.2934868
Log P
0.96251106
Molar Refractivity
60.6987
Polarizability
22.413301
Polar Surface Area
69.64
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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