Molecule

ID:18382

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
YBICPDGCVIUHNA-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCOC)O
Calculated Properties
JChem
Acid pKa
4.35925
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.256879
LogD (pH = 7.4)
-1.4928946
Log P
1.4261819
Molar Refractivity
50.8209
Polarizability
19.58506
Polar Surface Area
55.76
Rotatable Bonds
5
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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