Molecule

ID:2841

General Information
Structure
Molecular Formula
C₃₂H₃₀N₄O₆S
Molecular Mass
598.6688
Exact Mass
598.1886057
Charge
0
InChI
InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
InChIKey
UYUWNNRWESUYOB-FIRIVFDPSA-N
Canonic Smiles
N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1
Isomeric Smiles
O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)S(=O)(=O)c1cccc(c1)C#N
Calculated Properties
JChem
Acid pKa
9.1871395
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.5198507
LogD (pH = 7.4)
4.5129194
Log P
4.5199394
Molar Refractivity
161.2852
Polarizability
62.560013
Polar Surface Area
145.41
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.57
LOG S
-4.63
Solubility (Water)
1.41e-02 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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