Molecule

ID:4114

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃
Molecular Mass
147.17232
Exact Mass
147.08954328
Charge
0
InChI
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
InChIKey
QPYJXFZUIJOGNX-HSUXUTPPSA-N
Canonic Smiles
OC[C@H]1CNC[C@H]([C@@H]1O)O
Isomeric Smiles
OC[C@H]1CNC[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
13.516852
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-5.228414
LogD (pH = 7.4)
-3.667671
Log P
-2.2613895
Molar Refractivity
35.4991
Polarizability
14.5027485
Polar Surface Area
72.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.69
LOG S
0.56
Solubility (Water)
5.38e+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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