Molecule

ID:97376

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄F₅N₃O₂
Molecular Mass
387.303976
Exact Mass
387.1006178
Charge
0
InChI
InChI=1S/C17H14F5N3O2/c1-8-6-23-7-10(24-8)25-4-2-9(3-5-25)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h6-7,9H,2-5H2,1H3
InChIKey
XMSPFNWTQCINJH-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCN(CC1)c1cncc(n1)C)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1OC(=O)C1CCN(c2cncc(n2)C)CC1)F)F)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9615886
LogD (pH = 7.4)
2.9622371
Log P
2.9622455
Molar Refractivity
85.0884
Polarizability
31.017805
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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