Molecule

ID:17705

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-7(10(11)12)14-9-6-4-3-5-8(9)13-2/h3-7H,1-2H3,(H,11,12)
InChIKey
OPYAFQUFAKCNPN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OC(C(=O)O)C
Isomeric Smiles
C(=O)(C(Oc1c(OC)cccc1)C)O
Calculated Properties
JChem
Acid pKa
3.5120664
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.27542025
LogD (pH = 7.4)
-1.6670959
Log P
1.7046509
Molar Refractivity
49.5629
Polarizability
19.59922
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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