Molecule

ID:4075

General Information
Structure
Molecular Formula
C₃₄H₃₆N₂O₆S
Molecular Mass
600.72444
Exact Mass
600.22940788
Charge
0
InChI
InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32+/m1/s1
InChIKey
SUGQHICXCRBQOI-BHYZAODMSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N[C@@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.161127
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.290599
LogD (pH = 7.4)
6.2905984
Log P
6.290599
Molar Refractivity
164.9656
Polarizability
65.47096
Polar Surface Area
110.8
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.54
LOG S
-7.02
Solubility (Water)
5.70e-05 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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