Molecule

ID:9560

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃NO₃
Molecular Mass
331.6743696
Exact Mass
331.02230549
Charge
0
InChI
InChI=1S/C14H9ClF3NO3/c1-8-6-10(3-4-11(8)15)22-13-5-2-9(14(16,17)18)7-12(13)19(20)21/h2-7H,1H3
InChIKey
SXUKZUVAUOUEAF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1Cl)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)Oc1ccc(c(c1)C)Cl)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.4088316
LogD (pH = 7.4)
5.4088316
Log P
5.4088316
Molar Refractivity
75.4432
Polarizability
27.441204
Polar Surface Area
55.05
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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