Molecule
ID:95504
General Information
Molecular Formula
C₁₀H₁₃FO
Molecular Mass
168.2080232
Exact Mass
168.09504326
Charge
0
InChI
InChI=1S/C10H13FO/c1-3-7-5-9(11)6-8(4-2)10(7)12/h5-6,12H,3-4H2,1-2H3
InChIKey
HVGBJJQMGLTAAS-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(F)cc(c1O)CC
Isomeric Smiles
Oc1c(cc(cc1CC)F)CC
Calculated Properties
JChem
Acid pKa
9.854454
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7283435
LogD (pH = 7.4)
3.726848
Log P
3.7283626
Molar Refractivity
47.5397
Polarizability
17.800484
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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