Molecule

ID:14702

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-8(11(15)16)5-6-10(14)13-9-4-2-3-7-12-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,12,13,14)
InChIKey
OFZQVPDETVJLPQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccn1)CCC(C(=O)O)C
Isomeric Smiles
c1(NC(=O)CCC(C(=O)O)C)ccccn1
Calculated Properties
JChem
Acid pKa
3.279656
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22645363
LogD (pH = 7.4)
-1.8003157
Log P
0.5375344
Molar Refractivity
59.1464
Polarizability
22.236498
Polar Surface Area
79.29
Rotatable Bonds
5
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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