Molecule

ID:132303

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆N₄O₅S
Molecular Mass
494.56274
Exact Mass
494.16239095
Charge
0
InChI
InChI=1S/C25H26N4O5S/c1-29(2)22-11-5-9-19-18(22)8-6-12-23(19)35(33,34)27-15-24(30)28-21(25(31)32)13-16-14-26-20-10-4-3-7-17(16)20/h3-12,14,21,26-27H,13,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKey
IXTSSRFZPQPHIE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5016747
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.6103607
LogD (pH = 7.4)
-0.76098
Log P
1.312656
Molar Refractivity
133.0789
Polarizability
53.64695
Polar Surface Area
131.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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