Molecule

ID:3788

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey
GCHPUFAZSONQIV-RXMQYKEDSA-N
Canonic Smiles
CC(C(=O)O)(CC)N
Isomeric Smiles
CCC(C)(N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6789753
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8859984
LogD (pH = 7.4)
-1.8871567
Log P
-1.8856732
Molar Refractivity
29.7346
Polarizability
12.004493
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.07
LOG S
0.31
Solubility (Water)
2.38e+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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