Molecule
ID:119601
General Information
Molecular Formula
C₂₂H₂₆N₂O₉
Molecular Mass
462.44984
Exact Mass
462.16383042
Charge
0
InChI
InChI=1S/C22H24N2O8.H2O/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);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
InChIKey
XQTWDDCIUJNLTR-CVHRZJFOSA-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.O
Isomeric Smiles
[C@]12([C@H]([C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)[C@H]([C@H]2C(=C1O)C(=O)c1c([C@@H]2C)cccc1O)O)O.O
Calculated Properties
JChem
Acid pKa
-2.235276
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.28254
LogD (pH = 7.4)
-6.187371
Log P
-3.435637
Molar Refractivity
113.8919
Polarizability
43.13817
Polar Surface Area
181.62
Rotatable Bonds
2
Lipinski's Rule of Five
false
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
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Molecule Details
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References
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Bioactivity
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