Molecule

ID:8749

General Information
Structure
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
InChIKey
TXWOGHSRPAYOML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC1
Isomeric Smiles
C1CCC1C(=O)O
Calculated Properties
JChem
Acid pKa
4.5941877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.045387715
LogD (pH = 7.4)
-1.7303087
Log P
1.0010191
Molar Refractivity
24.6439
Polarizability
9.765654
Polar Surface Area
37.3
Rotatable Bonds
1
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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