Molecule

ID:78009

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₅O₃S
Molecular Mass
365.45052
Exact Mass
365.15216062
Charge
0
InChI
InChI=1S/C16H23N5O3S/c22-21-16-12-14(4-5-15(16)17-18-21)25(23,24)20-10-6-13(7-11-20)19-8-2-1-3-9-19/h4-5,12-13,22H,1-3,6-11H2
InChIKey
PLKGDYJDSFFROZ-UHFFFAOYSA-N
Canonic Smiles
On1nnc2c1cc(cc2)S(=O)(=O)N1CCC(CC1)N1CCCCC1
Isomeric Smiles
N1(C2CCN(CC2)S(=O)(=O)c2ccc3c(c2)n(nn3)O)CCCCC1
Calculated Properties
JChem
Acid pKa
5.874278
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.417256
LogD (pH = 7.4)
-0.9302858
Log P
-0.93732566
Molar Refractivity
105.6864
Polarizability
38.171368
Polar Surface Area
91.56
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