Molecule

ID:4289

General Information
Structure
Molecular Formula
C₁₈H₁₈N₂O₁₀
Molecular Mass
422.34292
Exact Mass
422.09614479
Charge
0
InChI
InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1
InChIKey
ZTOQXKUYWZBJLG-XNAIMREJSA-N
Canonic Smiles
CO[C@]([C@H]1OCC(=C)C(=N1)C(=O)O)(C(=O)O)NC(=O)[C@@H](c1ccc(cc1)O)C(=O)O
Isomeric Smiles
CO[C@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)([C@H]1OCC(=C)C(=N1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.480772
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-5.551821
LogD (pH = 7.4)
-8.78602
Log P
1.553651
Molar Refractivity
95.7544
Polarizability
37.31048
Polar Surface Area
192.05
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.18
LOG S
-3.07
Solubility (Water)
3.62e-01 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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