Molecule

ID:2903

General Information
Structure
Loading...
Molecular Formula
C₁₄H₆N₂O₈
Molecular Mass
330.20604
Exact Mass
330.01241516
Charge
0
InChI
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKey
MMXZSJMASHPLLR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1-c1[nH]c(cc1C(=O)C2=O)C(=O)O)C(=O)O
Isomeric Smiles
OC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc([nH]c21)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-9.65
LogD (pH = 5.5)
-5.54
Log P
-0.98
Rotatable Bonds
3
H Donor
4
H Acceptors
9
Lipinski's Rule of Five
true
Acid pKa
0.83
Polar Surface Area
174.72
Polarizability
28.90
Molar Refractivity
74.53
LOG S
-3.70
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...