Molecule

ID:96830

General Information
Structure
Molecular Formula
C₁₇H₁₄F₅N₃O₂
Molecular Mass
387.303976
Exact Mass
387.1006178
Charge
0
InChI
InChI=1S/C17H14F5N3O2/c1-8-5-23-6-10(24-8)25-4-2-3-9(7-25)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h5-6,9H,2-4,7H2,1H3
InChIKey
CDEUDOARBGUKPM-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCN(C1)c1cncc(n1)C)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
n1c(cncc1C)N1CCCC(C1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1176767
LogD (pH = 7.4)
3.118147
Log P
3.1181529
Molar Refractivity
84.9344
Polarizability
31.017311
Polar Surface Area
55.32
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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