Molecule

ID:139

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₂O₈
Molecular Mass
444.43456
Exact Mass
444.15326574
Charge
0
InChI
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKey
JBIWCJUYHHGXTC-AKNGSSGZSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C
Isomeric Smiles
[C@@H]12[C@](C(=C3[C@H]([C@@H]2O)[C@H](c2c(C3=O)c(ccc2)O)C)O)(C(=O)C(=C([C@H]1N(C)C)O)C(=O)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.66
LogD (pH = 5.5)
-3.37
Log P
-3.37
Rotatable Bonds
2
H Donor
6
H Acceptors
9
Lipinski's Rule of Five
false
Acid pKa
3.27
Polar Surface Area
181.62
Polarizability
42.47
Molar Refractivity
113.89
LOG S
-2.61
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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