Molecule

ID:136917

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13-/m1/s1
InChIKey
OIWQZGBSQDJVJN-JHJVBQTASA-N
Canonic Smiles
OC[C@H]1OC=C[C@H]([C@H]1OCc1ccccc1)O
Isomeric Smiles
c1ccc(cc1)CO[C@@H]1[C@@H](C=CO[C@@H]1CO)O
Calculated Properties
JChem
Acid pKa
13.595229
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.73025954
LogD (pH = 7.4)
0.73025924
Log P
0.73025954
Molar Refractivity
63.1429
Polarizability
24.878782
Polar Surface Area
58.92
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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