Molecule

ID:38889

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₂N₂O₆S
Molecular Mass
608.70338
Exact Mass
608.19810775
Charge
0
InChI
InChI=1S/C35H32N2O6S/c38-33(39)32(37-35(41)43-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31)21-44-18-17-36-34(40)42-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30/h1-16,30-32H,17-21H2,(H,36,40)(H,37,41)(H,38,39)/t32-/m0/s1
InChIKey
NLOLNMFTKFRJEO-YTTGMZPUSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.5616024
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.115859
LogD (pH = 7.4)
2.6921806
Log P
6.0482373
Molar Refractivity
169.1872
Polarizability
67.98144
Polar Surface Area
113.96
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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