Molecule

ID:100386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FO₃
Molecular Mass
198.1909432
Exact Mass
198.06922243
Charge
0
InChI
InChI=1S/C10H11FO3/c1-2-5-14-7-3-4-8(10(12)13)9(11)6-7/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKey
BJNGKZRNUKQAKN-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(c(c1)F)C(=O)O
Isomeric Smiles
O=C(c1c(cc(cc1)OCCC)F)O
Calculated Properties
JChem
Acid pKa
3.6116772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6110978
LogD (pH = 7.4)
-0.84373915
Log P
2.4951897
Molar Refractivity
49.2664
Polarizability
18.603504
Polar Surface Area
46.53
Rotatable Bonds
4
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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