Molecule

ID:6353

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂FN₅O
Molecular Mass
367.4199832
Exact Mass
367.18083857
Charge
0
InChI
InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
InChIKey
SFPCNWQWKOUNRT-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(c1C(=N2)N)F
Isomeric Smiles
Fc1cccc2c1C(=NC1(N2)CCN(CC1)C(=O)c1ccc(CN)cc1)N
Calculated Properties
JChem
Acid pKa
11.699907
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.172078
LogD (pH = 7.4)
-0.26597196
Log P
1.7160935
Molar Refractivity
103.8675
Polarizability
38.368977
Polar Surface Area
96.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.75
LOG S
-3.67
Solubility (Water)
7.87e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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