Molecule

ID:1399

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₃O₂S₂
Molecular Mass
443.62526
Exact Mass
443.17011918
Charge
0
InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
InChIKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
Canonic Smiles
CN1CCN(CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(N(C)C)c1cc2/C(=C\CCN3CCN(CC3)C)/c3c(Sc2cc1)cccc3
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.4381266
LogD (pH = 7.4)
2.17915
Log P
3.3624241
Molar Refractivity
137.8545
Polarizability
49.91193
Polar Surface Area
43.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.01
LOG S
-4.5
Solubility (Water)
1.39e-02 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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