Molecule

ID:5736

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂O₇S
Molecular Mass
468.4791
Exact Mass
468.09912199
Charge
0
InChI
InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKey
PUHRQSFXADUGJW-OAQYLSRUSA-N
Canonic Smiles
N#Cc1ccc(cc1)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
Isomeric Smiles
N#Cc1ccc(cc1)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9684815
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.3361915
LogD (pH = 7.4)
-3.8822758
Log P
2.9089243
Molar Refractivity
117.7291
Polarizability
47.31588
Polar Surface Area
153.79
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-4.75
Solubility (Water)
8.25e-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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