Molecule

ID:3090

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₃
Molecular Mass
133.14574
Exact Mass
133.07389322
Charge
0
InChI
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
InChIKey
OQEBIHBLFRADNM-YUPRTTJUSA-N
Canonic Smiles
OC[C@@H]1NC[C@@H]([C@H]1O)O
Isomeric Smiles
OC[C@@H]1NC[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
13.318701
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-5.4040813
LogD (pH = 7.4)
-4.199812
Log P
-2.2554083
Molar Refractivity
30.6119
Polarizability
12.682326
Polar Surface Area
72.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.83
LOG S
0.69
Solubility (Water)
6.59e+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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