Molecule

ID:88055

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
InChIKey
ZIJZDNKZJZUROE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)C(=O)OC2
Isomeric Smiles
O1C(=O)c2c(ccc(c2)N)C1
Calculated Properties
JChem
Acid pKa
14.287241
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6984075
LogD (pH = 7.4)
0.6990163
Log P
0.69902414
Molar Refractivity
41.3383
Polarizability
15.164617
Polar Surface Area
52.32
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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