Molecule

ID:125700

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₃S
Molecular Mass
352.49152
Exact Mass
352.18206377
Charge
0
InChI
InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
InChIKey
ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)CCCN(CC(COc1ccc(cc1)C#N)O)CC
Isomeric Smiles
O=S(CCC)CCCN(CC)CC(O)COc1ccc(C#N)cc1
Calculated Properties
JChem
Acid pKa
14.079095
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4244245
LogD (pH = 7.4)
0.34365582
Log P
1.0810663
Molar Refractivity
99.8118
Polarizability
38.852436
Polar Surface Area
73.56
Rotatable Bonds
12
Lipinski's Rule of Five
true
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