Molecule

ID:20002

General Information
Structure
Molecular Formula
C₁₃H₁₁ClFNO
Molecular Mass
251.6839432
Exact Mass
251.05131988
Charge
0
InChI
InChI=1S/C13H11ClFNO/c1-8-6-10(3-4-11(8)14)17-13-5-2-9(15)7-12(13)16/h2-7H,16H2,1H3
InChIKey
MSIJXMBOMSOSPY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1ccc(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1)F)N)Oc1cc(c(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
19.132675
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9046774
LogD (pH = 7.4)
3.9047737
Log P
3.9047751
Molar Refractivity
67.0616
Polarizability
25.095207
Polar Surface Area
35.25
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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