Molecule

ID:37451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-6H,8H2,(H,15,16)
InChIKey
GBTXBOTVXAHUMP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)COc1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
3.1123633
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.32518646
LogD (pH = 7.4)
-1.4256572
Log P
2.0339746
Molar Refractivity
62.38
Polarizability
23.523443
Polar Surface Area
83.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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