Molecule

ID:108746

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈O₅V
Molecular Mass
389.29542
Exact Mass
389.05938318
Charge
0
InChI
InChI=1S/2C10H10O2.O.V/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2*2-7,12H,1H3;;/q;;;+2/p-2
InChIKey
WLGMPWWTPUAUBV-UHFFFAOYSA-L
Canonic Smiles
[O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[V+2]=O
Isomeric Smiles
O=[V+2].CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1
Calculated Properties
JChem
Acid pKa
8.621746
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7118374
LogD (pH = 7.4)
1.6868918
Log P
1.7121649
Molar Refractivity
59.0536
Polarizability
17.925251
Polar Surface Area
40.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation