Molecule

ID:2136

General Information
Structure
Molecular Formula
C₁₁H₂₀N₂O₈
Molecular Mass
308.2851
Exact Mass
308.12196561
Charge
0
InChI
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8-,9-,11+/m0/s1
InChIKey
REDMNGDGDYFZRE-ABBMGWFNSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](OC[C@@H](C(=O)O)N)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8044195
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-5.9466543
LogD (pH = 7.4)
-5.961738
Log P
-5.946677
Molar Refractivity
65.5556
Polarizability
27.125751
Polar Surface Area
171.57
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.19
LOG S
-0.58
Solubility (Water)
8.20e+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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