Molecule

ID:35861

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
InChIKey
VUVORVXMOLQFMO-ONEGZZNKSA-N
Canonic Smiles
OC(=O)/C=C/c1cccnc1
Isomeric Smiles
C(=O)(/C=C/c1cnccc1)O
Calculated Properties
JChem
Acid pKa
3.6850975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6377663
LogD (pH = 7.4)
-2.2183988
Log P
-0.034555297
Molar Refractivity
40.903
Polarizability
15.30283
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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