Molecule

ID:90052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₇
Molecular Mass
303.30834
Exact Mass
303.13180202
Charge
0
InChI
InChI=1S/C13H21NO7/c1-6(15)14-9-11(19-7(2)16)10-8(20-12(9)17)5-18-13(3,4)21-10/h8-12,17H,5H2,1-4H3,(H,14,15)/t8-,9-,10+,11+,12?/m0/s1
InChIKey
CVQHNAAVEIPJTK-GGGPIKAHSA-N
Canonic Smiles
CC(=O)N[C@@H]1C(O)O[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(OC2)(C)C
Isomeric Smiles
OC1[C@H]([C@H]([C@H]2[C@@H](O1)COC(O2)(C)C)OC(=O)C)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.636542
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0770249
LogD (pH = 7.4)
-1.077049
Log P
-1.0770243
Molar Refractivity
68.3832
Polarizability
28.118334
Polar Surface Area
103.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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