Molecule

ID:38921

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₅NO₄S
Molecular Mass
613.7645
Exact Mass
613.22867961
Charge
0
InChI
InChI=1S/C39H35NO4S/c1-38(2,45-39(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29)35(36(41)42)40-37(43)44-26-34-32-24-14-12-22-30(32)31-23-13-15-25-33(31)34/h3-25,34-35H,26H2,1-2H3,(H,40,43)(H,41,42)/t35-/m0/s1
InChIKey
XSGMGAINOILNJR-DHUJRADRSA-N
Canonic Smiles
O=C(N[C@H](C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](C(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9461184
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
7.410726
LogD (pH = 7.4)
5.782848
Log P
8.972003
Molar Refractivity
181.1536
Polarizability
71.43499
Polar Surface Area
75.63
Rotatable Bonds
11
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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