Molecule

ID:2074

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₁Cl₂NO₄S
Molecular Mass
550.45234
Exact Mass
549.05683452
Charge
0
InChI
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1
InChIKey
YBULOUKTPCHXAL-XMMPIXPASA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)N([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2
Isomeric Smiles
OC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(s1)c1cc2c(o1)cccc2)C(=O)c1ccc(Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
4.4153924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.425413
LogD (pH = 7.4)
4.666723
Log P
7.542812
Molar Refractivity
144.8783
Polarizability
57.97301
Polar Surface Area
70.75
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.5
LOG S
-5.33
Solubility (Water)
2.55e-03 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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