Molecule

ID:3155

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₇
Molecular Mass
262.21666
Exact Mass
262.0801008
Charge
0
InChI
InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9-/m1/s1
InChIKey
RIUIMUSXAGXXON-QMGFNSACSA-N
Canonic Smiles
OC[C@H]1O[C@]2(NC(=O)N(C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
Calculated Properties
JChem
Acid pKa
5.4307556
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.4330816
LogD (pH = 7.4)
-4.76133
Log P
-3.1018212
Molar Refractivity
53.8627
Polarizability
21.875675
Polar Surface Area
139.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.06
LOG S
0.11
Solubility (Water)
3.34e+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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