Molecule

ID:102492

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
InChIKey
JBCLFWXMTIKCCB-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)O)Cc1ccccc1
Isomeric Smiles
NCC(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7286525
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.294167
LogD (pH = 7.4)
-2.3556962
Log P
-2.2920675
Molar Refractivity
57.9198
Polarizability
22.80491
Polar Surface Area
92.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
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