Molecule

ID:91099

General Information
Structure
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-6H,(H,10,11)
InChIKey
LKDFTXDJKHGCAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccn1
Isomeric Smiles
OC(=O)/C=C/c1ccccn1
Calculated Properties
JChem
Acid pKa
3.6285508
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3596661
LogD (pH = 7.4)
-1.9686345
Log P
0.23971836
Molar Refractivity
40.4559
Polarizability
15.305111
Polar Surface Area
50.19
Rotatable Bonds
2
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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