Molecule

ID:5823

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈FN₅O
Molecular Mass
363.3882232
Exact Mass
363.14953844
Charge
0
InChI
InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
InChIKey
KYIXUSLGFINPTC-WVFAEZDRSA-N
Canonic Smiles
O/N=C/1\C[C@H](Cc2c1c(C)nc(n2)N)c1ccc(cc1c1cccnc1)F
Isomeric Smiles
Fc1cc(c2cnccc2)c(cc1)[C@@H]1C/C(=N\O)/c2c(C1)nc(N)nc2C
Calculated Properties
JChem
Acid pKa
10.002783
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.1184309
LogD (pH = 7.4)
2.2129002
Log P
2.2153182
Molar Refractivity
101.4661
Polarizability
38.623383
Polar Surface Area
97.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.87
LOG S
-4.31
Solubility (Water)
1.77e-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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