Molecule

ID:38886

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₄N₂O₈S
Molecular Mass
666.73946
Exact Mass
666.20358706
Charge
0
InChI
InChI=1S/C37H34N2O8S/c40-34(41)32(38-36(44)46-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)17-18-48-21-33(35(42)43)39-37(45)47-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,30-33H,17-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,43)
InChIKey
HTUWSGAPOVGKGH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CSCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCSCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.2031446
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.02903
LogD (pH = 7.4)
-0.7671926
Log P
5.9540443
Molar Refractivity
179.7285
Polarizability
72.16251
Polar Surface Area
151.26
Rotatable Bonds
15
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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