Molecule

ID:1027680

General Information
Structure
Molecular Formula
C₁₇H₂₁FN₄O₂
Molecular Mass
332.37264704704285
Exact Mass
332.16485369205475
Charge
0
InChI
InChI=1/C17H21FN4O2/c1-22(2)17(7-3-4-8-17)11-20-15(23)16(24)21-13-5-6-14(18)12(9-13)10-19/h5-6,9H,3-4,7-8,11H2,1-2H3,(H,20,23)(H,21,24)
InChIKey
YSISZUPEHQDMGS-UHFFFAOYNA-N
Canonic Smiles
CN(C)C2(CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1)CCCC2
Isomeric Smiles
CN(C)C1(CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)CCCC1
Calculated Properties
Provided by Enamine
CLogP
1.56
H Donor
2
Polar Surface Area
85.23
Rotatable Bonds
5
JChem
Log P
1.88
LogD (pH = 7.4)
0.17
LogD (pH = 5.5)
-1.37
Rotatable Bonds
5
H Donor
2
H Acceptors
4
Polar Surface Area
85.23
Molar Refractivity
89
Polarizability
34.14
Acid pKa
11.15
Lipinski's Rule of Five
true
LOG S
-3.54
Data Source
Names and Identifiers
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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