Molecule

ID:80447

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H2,9,10)
InChIKey
HUSYTLMIRXITQS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)C(=O)N)OC1
Calculated Properties
JChem
Acid pKa
14.162216
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4471195
LogD (pH = 7.4)
0.44711965
Log P
0.44711956
Molar Refractivity
40.9033
Polarizability
15.684816
Polar Surface Area
61.55
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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