Molecule

ID:60475

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅O₂S
Molecular Mass
369.44076
Exact Mass
369.12594587
Charge
0
InChI
InChI=1S/C18H19N5O2S/c1-2-9-23-16(21-22-18(23)26-12-17(24)20-19)11-25-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10H,1,9,11-12,19H2,(H,20,24)
InChIKey
HTARLGVTDQVIAG-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc3c(c2)cccc3)nnc1SCC(=O)NN
Isomeric Smiles
n1(c(nnc1COc1cc2c(cc1)cccc2)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
11.819662
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8519471
LogD (pH = 7.4)
1.8543472
Log P
1.8543934
Molar Refractivity
104.9121
Polarizability
40.545486
Polar Surface Area
95.06
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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