Molecule

ID:33031

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c10-5-6-3-8-7(9-4-6)1-2-11-8/h1-5H
InChIKey
ZJLFAZIRJZCPPQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)occ2
Isomeric Smiles
c1(cnc2c(c1)occ2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0128822
LogD (pH = 7.4)
1.0130473
Log P
1.0130495
Molar Refractivity
38.9542
Polarizability
15.712167
Polar Surface Area
43.1
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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