Molecule

ID:101000

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄FN₃OS
Molecular Mass
315.3652632
Exact Mass
315.0841613
Charge
0
InChI
InChI=1S/C16H14FN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
InChIKey
CAQNCYJKSKYPSA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CCc1nnc(n1c1ccc(cc1)F)S
Isomeric Smiles
n1(c(nnc1CCc1ccc(cc1)O)S)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.5112796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3124895
LogD (pH = 7.4)
3.0768993
Log P
3.3168
Molar Refractivity
97.6666
Polarizability
32.97956
Polar Surface Area
50.94
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