Molecule

ID:102057

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃N₃O₄S
Molecular Mass
435.58012
Exact Mass
435.21917755
Charge
0
InChI
InChI=1S/C16H20N2O4S.C6H13N/c1-18(2)13-7-3-6-12-11(13)5-4-8-14(12)23(21,22)15(17)9-10-16(19)20;7-6-4-2-1-3-5-6/h3-8,15H,9-10,17H2,1-2H3,(H,19,20);6H,1-5,7H2
InChIKey
VZPQYPBQEBAVFK-UHFFFAOYSA-N
Canonic Smiles
[NH3+]C1CCCCC1.[O-]C(=O)CCC(S(=O)(=O)c1cccc2c1cccc2N(C)C)N
Isomeric Smiles
CN(C)c1c2cccc(c2ccc1)S(=O)(=O)C(N)CCC(=O)[O-].[NH3+]C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.4833398
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6003829
LogD (pH = 7.4)
-1.8853667
Log P
-0.4200049
Molar Refractivity
99.9587
Polarizability
36.085297
Polar Surface Area
103.53
Rotatable Bonds
6
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
References
Bioactivity
Navigation