Molecule

ID:100248

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂F₅N₃O₂S
Molecular Mass
429.363796
Exact Mass
429.05703874
Charge
0
InChI
InChI=1S/C18H12F5N3O2S/c19-10-11(20)13(22)15(14(23)12(10)21)28-18(27)8-1-4-26(5-2-8)17-16-9(3-6-29-16)24-7-25-17/h3,6-8H,1-2,4-5H2
InChIKey
ACHDGBINGBLWHB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCN(CC1)c1ncnc2c1scc2)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
s1c2c(ncnc2N2CCC(CC2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.597124
LogD (pH = 7.4)
4.6044903
Log P
4.6045847
Molar Refractivity
94.4431
Polarizability
35.333225
Polar Surface Area
55.32
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation