Molecule

ID:118882

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₂O₂S
Molecular Mass
338.42342
Exact Mass
338.10889883
Charge
0
InChI
InChI=1S/C19H18N2O2S/c1-19(2)8-14-17(15(22)9-19)16(13(10-20)18(24)21-14)11-4-6-12(23-3)7-5-11/h4-7H,8-9H2,1-3H3,(H,21,24)
InChIKey
NKJFOHRGILPPLK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc2c(c1c1ccc(cc1)OC)C(=O)CC(C2)(C)C
Isomeric Smiles
c1(c(c2c(nc1S)CC(CC2=O)(C)C)c1ccc(cc1)OC)C#N
Calculated Properties
JChem
Acid pKa
7.4399705
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5529778
LogD (pH = 7.4)
3.2908418
Log P
3.5577495
Molar Refractivity
96.414
Polarizability
38.177334
Polar Surface Area
62.98
Rotatable Bonds
2
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