Molecule

ID:68355

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
InChIKey
MFAYHDNWECITJF-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(o1)cccc2
Isomeric Smiles
C(O)c1oc2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
13.063547
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6256819
LogD (pH = 7.4)
0.62568116
Log P
0.6256821
Molar Refractivity
38.866
Polarizability
16.280245
Polar Surface Area
46.26
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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