Molecule

ID:5279

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆F₂O₃
Molecular Mass
318.3146464
Exact Mass
318.10675081
Charge
0
InChI
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKey
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
Canonic Smiles
Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O
Isomeric Smiles
c12c([C@H]3[C@@H]([C@@H](O2)c2ccc(cc2)O)CC(F)(F)C3)cc(cc1)O
Calculated Properties
JChem
Acid pKa
9.350486
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5967712
LogD (pH = 7.4)
3.5920098
Log P
3.596832
Molar Refractivity
81.0912
Polarizability
30.772459
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.78
LOG S
-3.78
Solubility (Water)
5.32e-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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