Molecule

ID:135613

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₁NO₄S
Molecular Mass
586.7047489
Exact Mass
586.19441437
Charge
0
InChI
InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1/i38+1
InChIKey
KLBPUVPNPAJWHZ-LWKYSIEUSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.9009016
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.721673
LogD (pH = 7.4)
5.113374
Log P
8.3265
Molar Refractivity
172.1522
Polarizability
67.740875
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
No Data Available
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Molecule Details
References
Bioactivity
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