Molecule

ID:3091

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃
Molecular Mass
147.17232
Exact Mass
147.08954328
Charge
0
InChI
InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKey
OLUWXTFAPJJWPL-YFKPBYRVSA-N
Canonic Smiles
OCCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4582765
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.866048
LogD (pH = 7.4)
-2.8687441
Log P
-2.8659077
Molar Refractivity
36.152
Polarizability
14.5027485
Polar Surface Area
83.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.94
LOG S
-0.16
Solubility (Water)
1.01e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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