Molecule

ID:96441

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀F₃NO₅
Molecular Mass
365.2602096
Exact Mass
365.05110709
Charge
0
InChI
InChI=1S/C17H10F3NO5/c18-17(19,20)11-3-4-12(13(8-11)21(23)24)14(22)5-1-10-2-6-15-16(7-10)26-9-25-15/h1-8H,9H2
InChIKey
HINANDHGMPAUKT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)/C=C/c1ccc2c(c1)OCO2
Isomeric Smiles
[N+](=O)(c1cc(ccc1C(=O)/C=C/c1cc2c(cc1)OCO2)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
15.575914
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.3313913
LogD (pH = 7.4)
4.3313913
Log P
4.3313913
Molar Refractivity
85.9423
Polarizability
30.937817
Polar Surface Area
81.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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