Molecule

ID:2915

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₇
Molecular Mass
264.23254
Exact Mass
264.09575086
Charge
0
InChI
InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m0/s1
InChIKey
UQKBNLXZEGBQAF-RLMOJYMMSA-N
Canonic Smiles
OC[C@@H]1O[C@H](NC(=O)NC(=O)C)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
CC(=O)NC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.332493
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.5655122
LogD (pH = 7.4)
-3.5655618
Log P
-3.5655117
Molar Refractivity
55.2673
Polarizability
22.560286
Polar Surface Area
148.35
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.26
LOG S
-0.49
Solubility (Water)
8.62e+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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