Molecule

ID:55032

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₃NO₃
Molecular Mass
333.6902496
Exact Mass
333.03795556
Charge
0
InChI
InChI=1S/C14H10F3NO3.ClH/c15-14(16,17)8-1-3-11(10(18)5-8)21-9-2-4-12-13(6-9)20-7-19-12;/h1-6H,7,18H2;1H
InChIKey
RIJAYGGBLPUNGK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc2c(c1)OCO2)C(F)(F)F.Cl
Isomeric Smiles
C(c1cc(c(Oc2cc3c(OCO3)cc2)cc1)N)(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
19.853636
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1455512
LogD (pH = 7.4)
3.1456873
Log P
3.145689
Molar Refractivity
68.7398
Polarizability
25.452497
Polar Surface Area
53.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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