Molecule

ID:33184

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(10-3-1-2-6-13-10)14-7-4-9(5-8-14)12(16)17/h1-3,6,9H,4-5,7-8H2,(H,16,17)
InChIKey
YXSXPCQHCMZSDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1ccccn1
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.774217
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2170724
LogD (pH = 7.4)
-2.7626336
Log P
0.5125268
Molar Refractivity
60.7828
Polarizability
23.15912
Polar Surface Area
70.5
Rotatable Bonds
2
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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