Molecule

ID:2316

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₉
Molecular Mass
406.34352
Exact Mass
406.10123017
Charge
0
InChI
InChI=1S/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/t11-,17+,18-/m0/s1
InChIKey
GYYVEEGHXUADBF-PDSMFRHLSA-N
Canonic Smiles
CO[C@@]1(NC(=O)[C@H](c2ccc(cc2)O)C(=O)O)C(=O)N2[C@@H]1OCC(=C2C(=O)O)C
Isomeric Smiles
C1(=O)[C@](OC)([C@@H]2N1C(=C(CO2)C)C(=O)O)NC(=O)[C@@H](C(=O)O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.018264
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.8108554
LogD (pH = 7.4)
-6.4108644
Log P
0.37256926
Molar Refractivity
94.3747
Polarizability
36.484894
Polar Surface Area
162.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.81
LOG S
-2.28
Solubility (Water)
2.13e+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