Molecule

ID:2117

General Information
Structure
Molecular Formula
C₆H₁₂N₂O₅
Molecular Mass
192.16988
Exact Mass
192.07462149
Charge
0
InChI
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5+/m1/s1
InChIKey
VBXHGXTYZGYTQG-MBMOQRBOSA-N
Canonic Smiles
OC[C@H]1N/C(=N\O)/[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1N/C(=N\O)/[C@@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
9.566792
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.3538966
LogD (pH = 7.4)
-3.3567896
Log P
-3.353854
Molar Refractivity
40.5503
Polarizability
16.380857
Polar Surface Area
125.54
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.62
LOG S
-0.34
Solubility (Water)
8.84e+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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