Molecule

ID:135824

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
InChIKey
KZSNJWFQEVHDMF-SCSAIBSYSA-N
Canonic Smiles
N[C@@H](C(=O)O)C(C)C
Isomeric Smiles
[C@H](C(=O)O)(C(C)C)N
Calculated Properties
JChem
Acid pKa
2.7172735
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9534721
LogD (pH = 7.4)
-1.9554411
Log P
-1.9531364
Molar Refractivity
29.4929
Polarizability
12.004493
Polar Surface Area
63.32
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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