Molecule

ID:37331

General Information
Structure
Molecular Formula
C₁₄H₉Cl₂FO₃
Molecular Mass
315.1238632
Exact Mass
313.99127773
Charge
0
InChI
InChI=1S/C14H9Cl2FO3/c15-9-2-4-13(11(5-9)14(18)19)20-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,19)
InChIKey
SYBUVBBYDBBSTH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1Cl)F)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.510641
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5669794
LogD (pH = 7.4)
1.1762415
Log P
4.548422
Molar Refractivity
74.216
Polarizability
28.322243
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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