Molecule

ID:4888

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁NO₂S
Molecular Mass
363.47264
Exact Mass
363.12929992
Charge
0
InChI
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChIKey
VUWFJUJWAWMRQN-HXUWFJFHSA-N
Canonic Smiles
O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCCN1
Isomeric Smiles
O=C(c1ccc(c2cscc2)cc1)c1ccc(cc1)OC[C@@H]1NCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5716041
LogD (pH = 7.4)
2.0125918
Log P
4.803756
Molar Refractivity
105.2743
Polarizability
42.29241
Polar Surface Area
38.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.78
LOG S
-5.75
Solubility (Water)
6.40e-04 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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