Molecule

ID:5999

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₂O₂S
Molecular Mass
362.44482
Exact Mass
362.10889883
Charge
0
InChI
InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
InChIKey
XBMULXNXJLWLLD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1
Isomeric Smiles
c1c(ccc(c1)OC)c1c(c2ccc(cc2)OC)[nH]c(c2cccs2)n1
Calculated Properties
JChem
Acid pKa
11.404127
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9138494
LogD (pH = 7.4)
4.941254
Log P
4.9416537
Molar Refractivity
113.7086
Polarizability
43.078545
Polar Surface Area
47.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.29
LOG S
-5.55
Solubility (Water)
1.02e-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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