Molecule

ID:57774

General Information
Structure
Molecular Formula
C₂₆H₂₀N₂O₃S
Molecular Mass
440.5136
Exact Mass
440.11946351
Charge
0
InChI
InChI=1S/C26H20N2O3S/c29-23-10-3-1-6-19(23)16-28(26-21-8-2-4-11-24(21)32(30,31)27-26)22-15-14-18-13-12-17-7-5-9-20(22)25(17)18/h1-11,14-15,29H,12-13,16H2
InChIKey
AJFPAKCLGOFSDG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc2c3c1cccc3CC2
Isomeric Smiles
S1(=O)(=O)N=C(N(c2c3c4c(cc2)CCc4ccc3)Cc2c(O)cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
9.223777
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.394877
LogD (pH = 7.4)
5.388621
Log P
5.3950505
Molar Refractivity
126.2652
Polarizability
49.361588
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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