Molecule

ID:36905

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃OS
Molecular Mass
315.43314
Exact Mass
315.14053331
Charge
0
InChI
InChI=1S/C17H21N3OS/c1-4-17(2,3)11-5-6-12-13(10-19)16(22-14(12)9-11)20-15(21)7-8-18/h11H,4-7,9H2,1-3H3,(H,20,21)
InChIKey
DGYFNAYHESBGPF-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
Isomeric Smiles
c1(c(c2c(CC(C(C)(C)CC)CC2)s1)C#N)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.229887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3115764
LogD (pH = 7.4)
4.3109727
Log P
4.311584
Molar Refractivity
88.4263
Polarizability
33.088154
Polar Surface Area
76.68
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