Molecule

ID:4689

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀F₂O₄
Molecular Mass
362.3672064
Exact Mass
362.13296556
Charge
0
InChI
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
InChIKey
GPFRMIHXGMVMGF-BZSNNMDCSA-N
Canonic Smiles
COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CC(C1)(F)F
Isomeric Smiles
c1(cc(c2O[C@@H](c3ccc(O)cc3)[C@@H]3[C@H](c2c1)CC(F)(F)C3)COC)O
Calculated Properties
JChem
Acid pKa
9.3107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.472542
LogD (pH = 7.4)
3.4673238
Log P
3.4726088
Molar Refractivity
92.6583
Polarizability
35.15935
Polar Surface Area
58.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-3.94
Solubility (Water)
4.13e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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