Molecule

ID:129352

General Information
Structure
Molecular Formula
C₂₂H₂₆FN₃O₂S
Molecular Mass
415.5241432
Exact Mass
415.17297631
Charge
0
InChI
InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
InChIKey
IGMKTIJBFUMVIN-UHFFFAOYSA-N
Canonic Smiles
OC(CN1CCC(CC1)N(c1nc2c(s1)cccc2)C)COc1ccc(cc1)F
Isomeric Smiles
CN(C1CCN(CC1)CC(COc1ccc(cc1)F)O)c1nc2ccccc2s1
Calculated Properties
JChem
Acid pKa
14.079074
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7091291
LogD (pH = 7.4)
3.4609725
Log P
4.0889883
Molar Refractivity
113.2128
Polarizability
44.662872
Polar Surface Area
48.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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