Molecule

ID:83538

General Information
Structure
MolImage
Molecular Formula
C₃₈H₃₃NO₄S
Molecular Mass
599.73792
Exact Mass
599.21302954
Charge
0
InChI
InChI=1S/C38H33NO4S/c40-36(41)35(39-37(42)43-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,39,42)(H,40,41)/t35-/m1/s1
InChIKey
FKBGJLDYRSFHBT-PGUFJCEWSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8595603
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.897671
LogD (pH = 7.4)
5.3083525
Log P
8.542367
Molar Refractivity
176.8636
Polarizability
69.58619
Polar Surface Area
75.63
Rotatable Bonds
12
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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