Molecule

ID:136605

General Information
Structure
MolImage
Molecular Formula
C₃₄H₂₂S₂
Molecular Mass
494.66848
Exact Mass
494.1162927
Charge
0
InChI
InChI=1S/C34H22S2/c1-3-7-27-21(5-1)17-25-19-23(9-11-29(25)27)31-13-15-33(35-31)34-16-14-32(36-34)24-10-12-30-26(20-24)18-22-6-2-4-8-28(22)30/h1-16,19-20H,17-18H2
InChIKey
BYGHZDSINXXOSM-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)c1ccc(cc1C2)c1ccc(s1)c1ccc(s1)c1ccc2c(c1)Cc1c2cccc1
Isomeric Smiles
c1ccc2c(c1)Cc1c2ccc(c1)c1ccc(s1)c1ccc(s1)c1ccc2c(c1)Cc1c2cccc1
Calculated Properties
JChem
Acid pKa
12.263359
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
9.994177
LogD (pH = 7.4)
9.994171
Log P
9.994177
Molar Refractivity
152.4454
Polarizability
65.02152
Polar Surface Area
0.0
Rotatable Bonds
3
Lipinski's Rule of Five
false
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