Molecule

ID:27803

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₄S
Molecular Mass
332.42214
Exact Mass
332.10956753
Charge
0
InChI
InChI=1S/C19H16N4S/c1-2-23-18(21-22-19(23)24)15-12-17(13-8-4-3-5-9-13)20-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,22,24)
InChIKey
XBTFCQSPUNFKBO-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1
Isomeric Smiles
c1(n(c(nn1)S)CC)c1cc(nc2c1cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.204193
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4662666
LogD (pH = 7.4)
4.406984
Log P
4.467766
Molar Refractivity
110.1445
Polarizability
40.925743
Polar Surface Area
43.6
Rotatable Bonds
3
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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