Molecule

ID:809

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆N₂OS₂
Molecular Mass
386.57394
Exact Mass
386.14865546
Charge
0
InChI
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChIKey
SLVMESMUVMCQIY-UHFFFAOYSA-N
Canonic Smiles
CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C
Isomeric Smiles
S1c2c(N(CCC3N(CCCC3)C)c3c1cccc3)cc(S(=O)C)cc2
Calculated Properties
JChem
LogD (pH = 7.4)
2.16
LogD (pH = 5.5)
0.48
Log P
3.57
Rotatable Bonds
4
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.80
Polar Surface Area
23.55
Polarizability
43.61
Molar Refractivity
115.13
LOG S
-4.15
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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