Molecule

ID:19977

General Information
Structure
Molecular Formula
C₁₄H₁₄FNO₂
Molecular Mass
247.2648632
Exact Mass
247.10085691
Charge
0
InChI
InChI=1S/C14H14FNO2/c1-2-17-13-5-3-4-6-14(13)18-12-8-7-10(15)9-11(12)16/h3-9H,2,16H2,1H3
InChIKey
LZZDGDWQKRAVPN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1Oc1ccc(cc1N)F
Isomeric Smiles
O(c1c(cc(cc1)F)N)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
19.085052
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9863236
LogD (pH = 7.4)
2.9864442
Log P
2.9864457
Molar Refractivity
68.4274
Polarizability
25.815083
Polar Surface Area
44.48
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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