Molecule

ID:4946

General Information
Structure
Molecular Formula
C₁₉H₁₃NO₆
Molecular Mass
351.30962
Exact Mass
351.07428714
Charge
0
InChI
InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
InChIKey
IGOULVZYQKJJKC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O
Isomeric Smiles
OC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
Calculated Properties
JChem
Acid pKa
2.358619
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.9821597
LogD (pH = 7.4)
-3.8727167
Log P
3.0360692
Molar Refractivity
91.2967
Polarizability
35.745277
Polar Surface Area
115.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-3.9
Solubility (Water)
4.39e-02 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