Molecule

ID:83507

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₃NO₄S
Molecular Mass
611.74862
Exact Mass
611.21302954
Charge
0
InChI
InChI=1S/C39H33NO4S/c41-37(42)36-24-30(25-40(36)38(43)44-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35)45-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,30,35-36H,24-26H2,(H,41,42)/t30-,36+/m1/s1
InChIKey
CHBJBMXEGJSHBN-GERKYKROSA-N
Canonic Smiles
OC(=O)[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)SC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.8301892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.79951
LogD (pH = 7.4)
5.224295
Log P
8.472553
Molar Refractivity
179.5877
Polarizability
70.695564
Polar Surface Area
66.84
Rotatable Bonds
9
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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