Molecule

ID:97157

General Information
Structure
Molecular Formula
C₉H₁₁FO₂
Molecular Mass
170.1808432
Exact Mass
170.07430781
Charge
0
InChI
InChI=1S/C9H11FO2/c1-3-6-4-9(12-2)8(11)5-7(6)10/h4-5,11H,3H2,1-2H3
InChIKey
KJKDEXSEEDJRNQ-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(OC)c(cc1F)O
Isomeric Smiles
Oc1c(cc(c(c1)F)CC)OC
Calculated Properties
JChem
Acid pKa
9.403547
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6126473
LogD (pH = 7.4)
2.6084442
Log P
2.6127012
Molar Refractivity
44.3607
Polarizability
16.752722
Polar Surface Area
29.46
Rotatable Bonds
2
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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