Molecule

ID:112510

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₄
Molecular Mass
170.1626
Exact Mass
170.0579088
Charge
0
InChI
InChI=1S/C8H10O4/c1-2-6(8(11)12)4-3-5-7(9)10/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKey
ZVCOADRIYDXRTN-UHFFFAOYSA-N
Canonic Smiles
CC/C(=C/C=C/C(=O)O)/C(=O)O
Isomeric Smiles
CC/C(=C/C=C/C(=O)O)/C(=O)O
Calculated Properties
JChem
Acid pKa
4.1009665
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.80377364
LogD (pH = 7.4)
-4.298634
Log P
1.3264205
Molar Refractivity
43.8837
Polarizability
16.091768
Polar Surface Area
74.6
Rotatable Bonds
4
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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