Molecule

ID:33745

General Information
Structure
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-6-8-5-7(10(11)12)3-4-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
DTOPJIXIDQXANP-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(ccc1OC)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)COC)O
Calculated Properties
JChem
Acid pKa
4.3126874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13625678
LogD (pH = 7.4)
-1.6047856
Log P
1.3489342
Molar Refractivity
51.3445
Polarizability
19.579302
Polar Surface Area
55.76
Rotatable Bonds
4
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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