Molecule

ID:114819

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)
InChIKey
CLPZNYCYBYIODB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12NCCC2C1
Isomeric Smiles
C12(CC1CCN2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7377955
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.601278
LogD (pH = 7.4)
-2.6013165
Log P
-2.601238
Molar Refractivity
30.769
Polarizability
12.410331
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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