Molecule

ID:133494

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O₈
Molecular Mass
335.31044
Exact Mass
335.13286465
Charge
0
InChI
InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)
InChIKey
YTTRPBWEMMPYSW-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(NC(=O)CC(C(=O)O)N)C(C(C1O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O
Calculated Properties
JChem
Acid pKa
1.5762091
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-6.7678638
LogD (pH = 7.4)
-6.8037004
Log P
-6.767629
Molar Refractivity
72.015
Polarizability
29.508318
Polar Surface Area
191.44
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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