Molecule

ID:64345

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-13(17)9-4-5-11-10(7-9)8-14-15(11)12-3-1-2-6-18-12/h4-5,7-8,12H,1-3,6H2,(H,16,17)
InChIKey
MNUJUQSXOGLRNS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)cnn2C1CCCCO1
Isomeric Smiles
n1(ncc2c1ccc(C(=O)O)c2)C1OCCCC1
Calculated Properties
JChem
Acid pKa
3.9527688
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4231507
LogD (pH = 7.4)
-1.2074555
Log P
1.9781339
Molar Refractivity
76.5788
Polarizability
26.137476
Polar Surface Area
64.35
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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