Molecule

ID:92544

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-5-10-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
InChIKey
RIUNOJGBBOBVDE-UHFFFAOYSA-N
Canonic Smiles
O=C=NCc1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)CN=C=O)OC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3050871
LogD (pH = 7.4)
1.3050871
Log P
1.3050871
Molar Refractivity
43.7177
Polarizability
17.014608
Polar Surface Area
47.89
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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