Molecule

ID:5306

General Information
Structure
Molecular Formula
C₁₉H₂₀F₃N₇O₂
Molecular Mass
435.4030096
Exact Mass
435.16305758
Charge
0
InChI
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
InChIKey
STHCHQXQLDMISY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1CC(=O)NCCONC(=N)N)F)NCC(c1ccccn1)(F)F
Isomeric Smiles
C(=N)(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(F)(F)c1ccccn1)C#N
Calculated Properties
JChem
Acid pKa
11.280834
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.2873644
LogD (pH = 7.4)
-1.0246024
Log P
0.9360455
Molar Refractivity
127.5975
Polarizability
39.123463
Polar Surface Area
148.94
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-3.97
Solubility (Water)
4.70e-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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