Molecule

ID:4707

General Information
Structure
Molecular Formula
C₂₂H₂₃F₄N₅O₂
Molecular Mass
465.4439328
Exact Mass
465.17878788
Charge
0
InChI
InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
InChIKey
OSCWQKTUILTARV-MRXNPFEDSA-N
Canonic Smiles
CN(C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C
Isomeric Smiles
c1(cc(ncn1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O)Nc1c(ccc(c1)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
13.223986
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.2126508
LogD (pH = 7.4)
3.050472
Log P
4.369691
Molar Refractivity
116.9566
Polarizability
42.832596
Polar Surface Area
82.54
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.73
LOG S
-4.26
Solubility (Water)
2.55e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation