Molecule

ID:105625

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChIKey
BJNIHWSOVCDBHS-UHFFFAOYSA-N
Canonic Smiles
NC(C#C)CCC(=O)O
Isomeric Smiles
NC(CCC(=O)O)C#C
Calculated Properties
JChem
Acid pKa
4.163027
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6120682
LogD (pH = 7.4)
-2.6020093
Log P
-2.5987368
Molar Refractivity
32.7082
Polarizability
12.750984
Polar Surface Area
63.32
Rotatable Bonds
3
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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