Molecule

ID:51307

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₂S
Molecular Mass
306.42308
Exact Mass
306.14019895
Charge
0
InChI
InChI=1S/C16H22N2O2S/c1-15(2,3)20-14(19)18-10-8-16(9-11-18)17-12-6-4-5-7-13(12)21-16/h4-7,17H,8-11H2,1-3H3
InChIKey
KKVFOHKAHYYVFI-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC2(CC1)Nc1c(S2)cccc1)OC(C)(C)C
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCN(C(=O)OC(C)(C)C)CC2
Calculated Properties
JChem
Acid pKa
14.884494
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.439324
LogD (pH = 7.4)
3.4394367
Log P
3.4394383
Molar Refractivity
86.6886
Polarizability
33.374878
Polar Surface Area
41.57
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