Molecule

ID:5576

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁ClF₃N₅O₂
Molecular Mass
443.8505496
Exact Mass
443.13358728
Charge
0
InChI
InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
InChIKey
DZEJHPMTDNDECN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NOCCNC(=O)Cc1c(Cl)ccc(c1F)NCC(c1ccccc1)(F)F
Isomeric Smiles
C(=N)(N)NOCCNC(=O)Cc1c(c(ccc1Cl)NCC(c1ccccc1)(F)F)F
Calculated Properties
JChem
Acid pKa
12.464815
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.29363692
LogD (pH = 7.4)
0.5901945
Log P
2.7036164
Molar Refractivity
129.2096
Polarizability
40.03497
Polar Surface Area
112.26
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.45
Solubility (Water)
1.58e-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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