Molecule

ID:3920

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKey
IOFPEOPOAMOMBE-MRVPVSSYSA-N
Canonic Smiles
ONC(=O)N[C@@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
N([C@@H](C(=O)O)Cc1ccccc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
3.7983968
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.1440202
LogD (pH = 7.4)
-2.7042477
Log P
0.5597344
Molar Refractivity
55.0014
Polarizability
21.271824
Polar Surface Area
98.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-2.23
Solubility (Water)
1.32e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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