Molecule

ID:45886

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)
InChIKey
UAQVHNZEONHPQG-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)c1ccccc1
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.23
LogD (pH = 5.5)
-0.74
Log P
1.09
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.66
Polar Surface Area
66.40
Polarizability
19.37
Molar Refractivity
50.61
LOG S
-2.22
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation