Molecule

ID:27562

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey
DMHGXMPXHPOXBF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(=O)C(=O)N2
Isomeric Smiles
C1(=O)Nc2c(C1=O)cc(cc2)OC
Calculated Properties
JChem
Acid pKa
9.098819
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4437684
LogD (pH = 7.4)
1.4357018
Log P
1.4438723
Molar Refractivity
46.9382
Polarizability
17.090645
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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