Molecule

ID:2770

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₈N₄O₁₁
Molecular Mass
586.46272
Exact Mass
586.09720742
Charge
0
InChI
InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
InChIKey
VFYAZSTYKPFSFL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)[N+](=O)[O-])Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1c(cc(Oc2c(NC(=O)c3cc(ccc3)[N+](=O)[O-])cc(NC(=O)c3cc(ccc3)[N+](=O)[O-])cc2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8357973
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
1.9545898
LogD (pH = 7.4)
-0.5132644
Log P
4.852437
Molar Refractivity
152.5276
Polarizability
54.496643
Polar Surface Area
233.67
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.31
LOG S
-6.15
Solubility (Water)
4.19e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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