Molecule

ID:115450

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀FN₇
Molecular Mass
341.3860032
Exact Mass
341.1764219
Charge
0
InChI
InChI=1S/C17H20FN7/c18-13-1-3-14(4-2-13)23-7-9-24(10-8-23)16-15-11-22-25(6-5-19)17(15)21-12-20-16/h1-4,11-12H,5-10,19H2
InChIKey
VMOCHUGLCVCGME-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncnc2N1CCN(CC1)c1ccc(cc1)F
Isomeric Smiles
c12c(n(nc2)CCN)ncnc1N1CCN(c2ccc(cc2)F)CC1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.2576168
LogD (pH = 7.4)
-0.56112254
Log P
1.6503948
Molar Refractivity
107.3629
Polarizability
35.49947
Polar Surface Area
76.1
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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