Molecule

ID:1688

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀N₂O₄
Molecular Mass
162.1439
Exact Mass
162.06405681
Charge
0
InChI
InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1
InChIKey
JDBSITHMKSTORG-FLRLBIABSA-N
Canonic Smiles
O/N=C/1\NC[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
O/N=C/1\NC[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
9.735237
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.7235856
LogD (pH = 7.4)
-2.7255135
Log P
-2.723519
Molar Refractivity
34.5878
Polarizability
13.865803
Polar Surface Area
105.31
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.41
LOG S
-0.33
Solubility (Water)
7.67e+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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