Molecule

ID:69419

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey
MOJHIZLOKWRPIS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)NC(=O)C2=O
Isomeric Smiles
N1C(=O)C(=O)c2ccc(cc12)OC
Calculated Properties
JChem
Acid pKa
8.778477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.443655
LogD (pH = 7.4)
1.4269782
Log P
1.4438723
Molar Refractivity
46.9382
Polarizability
17.09078
Polar Surface Area
55.4
Rotatable Bonds
1
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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