Molecule

ID:5847

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₈F₃N₅O
Molecular Mass
449.4278296
Exact Mass
449.14634488
Charge
0
InChI
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
InChIKey
NESXBRNDMQUVNG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C
Isomeric Smiles
c1(cc(c(cc1)C)Nc1c(cccn1)c1ccncn1)NC(=O)c1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.515788
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.325387
LogD (pH = 7.4)
5.3819
Log P
5.3826766
Molar Refractivity
120.6777
Polarizability
44.635376
Polar Surface Area
79.8
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.19
LOG S
-5.38
Solubility (Water)
1.88e-03 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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