Molecule

ID:68591

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)
InChIKey
ZXZKYYHTWHJHFT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(n1)c(O)ccc2
Isomeric Smiles
n1c(ccc2cccc(c12)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
2.11
LogD (pH = 5.5)
2.12
Log P
2.12
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.17
Polar Surface Area
53.35
Polarizability
15.88
Molar Refractivity
44.25
LOG S
-1.74
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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