Molecule

ID:50457

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c8-6(9)3-5-1-2-7-4-5/h3,7H,1-2,4H2,(H,8,9)/b5-3-
InChIKey
BTWZEOCBZVDXKN-HYXAFXHYSA-N
Canonic Smiles
OC(=O)/C=C/1\CNCC1
Isomeric Smiles
C(=C\1/CNCC1)/C(=O)O
Calculated Properties
JChem
Acid pKa
4.439592
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7669158
LogD (pH = 7.4)
-2.7377243
Log P
-2.7381449
Molar Refractivity
33.7221
Polarizability
12.87252
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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