Molecule

ID:90704

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₂
Molecular Mass
129.15704
Exact Mass
129.0789786
Charge
0
InChI
InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m1/s1
InChIKey
KKJQZEWNZXRJFG-RFZPGFLSSA-N
Canonic Smiles
C[C@@H]1C[C@@H](NC1)C(=O)O
Isomeric Smiles
N1[C@H](C[C@H](C1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0627856
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2037764
LogD (pH = 7.4)
-2.2036808
Log P
-2.2036622
Molar Refractivity
32.5359
Polarizability
13.120767
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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