Molecule
ID:96197
General Information
Molecular Formula
C₁₈H₁₃ClF₃NO₃
Molecular Mass
383.7489296
Exact Mass
383.05360562
Charge
0
InChI
InChI=1S/C18H13ClF3NO3/c19-15-14-10(2-1-3-13(14)23-16(15)24)8-9-26-17(25)11-4-6-12(7-5-11)18(20,21)22/h1-7,15H,8-9H2,(H,23,24)
InChIKey
CQTFFOKISXUFPN-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1Cl)c(CCOC(=O)c1ccc(cc1)C(F)(F)F)ccc2
Isomeric Smiles
N1C(=O)C(c2c(cccc12)CCOC(=O)c1ccc(cc1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
12.436651
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.605943
LogD (pH = 7.4)
4.6059394
Log P
4.605943
Molar Refractivity
91.3407
Polarizability
33.371246
Polar Surface Area
55.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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