Molecule

ID:62340

General Information
Structure
Molecular Formula
C₁₅H₁₇FN₄
Molecular Mass
272.3206832
Exact Mass
272.14372478
Charge
0
InChI
InChI=1S/C15H17FN4/c1-10-7-12(20-15-5-4-11(16)9-18-15)8-14(19-10)13-3-2-6-17-13/h4-5,7-9,13,17H,2-3,6H2,1H3,(H,18,19,20)
InChIKey
WJRNJPMAYDJMGR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Nc2ccc(cn2)F)cc(n1)C1CCCN1
Isomeric Smiles
n1c(cc(Nc2ncc(F)cc2)cc1C)C1NCCC1
Calculated Properties
JChem
Acid pKa
16.291098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2634734
LogD (pH = 7.4)
0.099377386
Log P
2.103931
Molar Refractivity
75.3639
Polarizability
28.840437
Polar Surface Area
49.84
Rotatable Bonds
3
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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