Molecule

ID:1385

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₃OS
Molecular Mass
365.49182
Exact Mass
365.15618337
Charge
0
InChI
InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
InChIKey
LUALIOATIOESLM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1
Isomeric Smiles
S1c2c(N(CCCN3CCC(O)CC3)c3c1cccc3)cc(cc2)C#N
Calculated Properties
JChem
LogD (pH = 7.4)
1.95
LogD (pH = 5.5)
0.21
Log P
3.11
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.52
Polar Surface Area
50.50
Polarizability
41.00
Molar Refractivity
108.40
LOG S
-4.52
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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