Molecule

ID:57809

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-9-7-5-11-8-4-2-1-3-6(7)8/h1-4,10H,5H2/b9-7+
InChIKey
NZLYKMUEDAJYAZ-VQHVLOKHSA-N
Canonic Smiles
O/N=C/1\COc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)/C(=N/O)/CO2
Calculated Properties
JChem
Acid pKa
7.6324363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0808545
LogD (pH = 7.4)
0.8849187
Log P
1.0840309
Molar Refractivity
40.1866
Polarizability
15.369549
Polar Surface Area
41.82
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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