Molecule

ID:118222

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇F₂N₃OS
Molecular Mass
313.3660864
Exact Mass
313.10603962
Charge
0
InChI
InChI=1S/C14H17F2N3OS/c15-10-8-11(16)13-12(9-10)21-14(18-13)17-2-1-3-19-4-6-20-7-5-19/h8-9H,1-7H2,(H,17,18)
InChIKey
QKKGABKMQCSCAP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)NCCCN1CCOCC1
Isomeric Smiles
n1c2c(sc1NCCCN1CCOCC1)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
16.069094
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2740651
LogD (pH = 7.4)
2.350578
Log P
2.4160075
Molar Refractivity
79.1876
Polarizability
30.517178
Polar Surface Area
37.39
Rotatable Bonds
5
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