Molecule

ID:2736

General Information
Structure
Molecular Formula
C₃₁H₄₅N₃O₃S
Molecular Mass
539.7723
Exact Mass
539.31816332
Charge
0
InChI
InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)
InChIKey
FZFMMSSQQXCBGM-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(C2)CC(C1)C3)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
Calculated Properties
JChem
Acid pKa
9.913943
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.826252
LogD (pH = 7.4)
5.879144
Log P
5.8810554
Molar Refractivity
155.0436
Polarizability
61.950386
Polar Surface Area
78.51
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.38
LOG S
-6.61
Solubility (Water)
1.33e-04 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation