Molecule

ID:62925

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇FN₄
Molecular Mass
272.3206832
Exact Mass
272.14372478
Charge
0
InChI
InChI=1S/C15H17FN4/c16-12-5-3-10(4-6-12)13-9-19-15(17)20-14(13)11-2-1-7-18-8-11/h3-6,9,11,18H,1-2,7-8H2,(H2,17,19,20)
InChIKey
JALRRXSSLBCOBQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1cnc(nc1C1CCCNC1)N
Isomeric Smiles
c1(c(cnc(n1)N)c1ccc(cc1)F)C1CNCCC1
Calculated Properties
JChem
Acid pKa
16.929146
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1346972
LogD (pH = 7.4)
-0.31611183
Log P
2.0803783
Molar Refractivity
77.5904
Polarizability
30.197138
Polar Surface Area
63.83
Rotatable Bonds
2
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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