Molecule

ID:33028

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-5-6-4-7-8(11-6)2-1-3-9-7/h1-4,10H,5H2
InChIKey
OIMBQDHQXBDNFX-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(o1)cccn2
Isomeric Smiles
c1cnc2c(c1)oc(c2)CO
Calculated Properties
JChem
Acid pKa
13.612514
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.45213407
LogD (pH = 7.4)
0.45318478
Log P
0.45319846
Molar Refractivity
39.0636
Polarizability
16.270563
Polar Surface Area
46.26
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
No Data Available
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Molecule Details
References
Bioactivity
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