Molecule

ID:45073

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-7-6(4-5)10-9(12)14-7/h2-4H,1H3,(H,10,12)
InChIKey
FYYHXPCXRBKEIH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]c(=O)o2
Isomeric Smiles
c1(=O)[nH]c2c(o1)ccc(C(=O)OC)c2
Calculated Properties
JChem
Acid pKa
9.361885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3350469
LogD (pH = 7.4)
1.3306241
Log P
1.3351036
Molar Refractivity
48.2895
Polarizability
17.826508
Polar Surface Area
64.63
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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