Molecule

ID:3621

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₈
Molecular Mass
291.25458
Exact Mass
291.09541651
Charge
0
InChI
InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1
InChIKey
JINJZWSZQKHCIP-CUZACWQJSA-N
Canonic Smiles
OC[C@@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@@H](O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.517408
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.7103395
LogD (pH = 7.4)
-7.0726504
Log P
-3.688152
Molar Refractivity
64.1107
Polarizability
25.284155
Polar Surface Area
156.55
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.2
LOG S
-0.65
Solubility (Water)
6.52e+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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