Molecule

ID:67506

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)
InChIKey
DBSPUDKBNOZFMX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)nc(cc2)O
Isomeric Smiles
n1c(ccc2ccc(cc12)O)O
Calculated Properties
JChem
Acid pKa
8.6523485
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1176684
LogD (pH = 7.4)
2.094742
Log P
2.1182272
Molar Refractivity
44.2546
Polarizability
18.153753
Polar Surface Area
53.35
Rotatable Bonds
0
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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