Molecule

ID:4403

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₂OS
Molecular Mass
340.48236
Exact Mass
340.1609344
Charge
0
InChI
InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
InChIKey
FBQPGGIHOFZRGH-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC
Isomeric Smiles
s1c2c(c(NCCN(CC)CC)ccc2C)c(=O)c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.14
LogD (pH = 5.5)
1.70
Log P
5.02
Rotatable Bonds
6
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
9.28
Polar Surface Area
32.34
Polarizability
39.60
Molar Refractivity
106.01
LOG S
-5.23
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...