Molecule

ID:3783

General Information
Structure
Molecular Formula
C₁₃H₂₃NO₇
Molecular Mass
305.32422
Exact Mass
305.14745208
Charge
0
InChI
InChI=1S/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12-,13+/m1/s1
InChIKey
LTAGIBUDYBSPEG-HCDBHUNCSA-N
Canonic Smiles
OCC1=C[C@@H](N[C@H]2[C@@H](C)OC[C@@H]([C@H]2O)O)[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.649952
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-5.2537756
LogD (pH = 7.4)
-3.8662884
Log P
-3.7086637
Molar Refractivity
71.7459
Polarizability
29.092789
Polar Surface Area
142.64
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.1
LOG S
-0.27
Solubility (Water)
1.64e+02 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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