Molecule

ID:4805

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅FN₆O
Molecular Mass
362.3604032
Exact Mass
362.12913735
Charge
0
InChI
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
InChIKey
TYPILNNEZPSNTI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc(c([nH]1)c1ccc2c(c1)nccn2)c1ccc(c(n1)C)F
Isomeric Smiles
c1cnc2c(n1)cc(cc2)c1c(nc([nH]1)NC(=O)C)c1ccc(c(n1)C)F
Calculated Properties
JChem
Acid pKa
9.483382
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1449213
LogD (pH = 7.4)
2.1419158
Log P
2.1451209
Molar Refractivity
96.7984
Polarizability
40.18064
Polar Surface Area
96.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.84
LOG S
-4.23
Solubility (Water)
2.11e-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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