Molecule

ID:1858

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKey
JXDYKVIHCLTXOP-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=O)Nc2c1cccc2
Isomeric Smiles
O=C1Nc2ccccc2C1=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.41
LogD (pH = 5.5)
1.60
Log P
1.60
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
7.63
Polar Surface Area
46.17
Polarizability
13.80
Molar Refractivity
40.48
LOG S
-2.02
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation