Molecule

ID:4838

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₆O₂S
Molecular Mass
448.54066
Exact Mass
448.16814504
Charge
0
InChI
InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKey
TYYNSDQVFIOSFH-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1
Isomeric Smiles
C(=O)(n1cc2c(n[nH]c2c1)NC(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1sccc1
Calculated Properties
JChem
Acid pKa
10.412539
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8675603
LogD (pH = 7.4)
2.5827148
Log P
3.0847278
Molar Refractivity
128.0397
Polarizability
48.084644
Polar Surface Area
86.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.64
LOG S
-3.65
Solubility (Water)
1.01e-01 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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