Molecule

ID:113619

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆F₂N₄OS
Molecular Mass
374.4076464
Exact Mass
374.10128859
Charge
0
InChI
InChI=1S/C18H16F2N4OS/c19-12-5-3-6-13(20)16(12)17(25)23-8-9-24-10-15(26-18(21)22)11-4-1-2-7-14(11)24/h1-7,10H,8-9H2,(H3,21,22)(H,23,25)
InChIKey
NUFXKZFBMRPJOJ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1F
Isomeric Smiles
c1(cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1F)SC(=N)N
Calculated Properties
JChem
Acid pKa
11.702674
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.86847883
LogD (pH = 7.4)
1.2747627
Log P
3.275223
Molar Refractivity
109.3846
Polarizability
37.736248
Polar Surface Area
83.9
Rotatable Bonds
6
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