Molecule

ID:4028

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₂O
Molecular Mass
144.1187464
Exact Mass
144.03867125
Charge
0
InChI
InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey
NIJZBWHOHNWJBX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1F)F
Isomeric Smiles
OCc1ccc(F)cc1F
Calculated Properties
JChem
Acid pKa
14.48887
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4912999
LogD (pH = 7.4)
1.4912999
Log P
1.4912999
Molar Refractivity
33.3067
Polarizability
12.24734
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.27
LOG S
-1.75
Solubility (Water)
2.54e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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