Molecule

ID:133788

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₃
Molecular Mass
169.60668
Exact Mass
169.05057093
Charge
0
InChI
InChI=1S/C5H11NO3.ClH/c7-2-3-5(9)4(8)1-6-3;/h3-9H,1-2H2;1H/t3-,4-,5-;/m1./s1
InChIKey
PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Canonic Smiles
OC[C@H]1NC[C@H]([C@@H]1O)O.Cl
Isomeric Smiles
C1[C@H]([C@@H]([C@H](N1)CO)O)O.Cl
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
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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CAS 100991-92-2|1,4-Dideoxy-1,4-imino-D-arabinitol hydrochloride|2-Hydroxymethyl-3,4-pyrrolidinediol hydrochloride|(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol hydrochloride|(2R,3R,4R)-2-(hydrox... | Molfinder