Molecule

ID:33

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey
RADKZDMFGJYCBB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(CO)cnc(c1O)C
Isomeric Smiles
Oc1c(c(CO)cnc1C)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
0.11
LogD (pH = 5.5)
0.15
Log P
0.18
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.17
Polar Surface Area
70.42
Polarizability
16.27
Molar Refractivity
43.87
LOG S
0.53
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...