Molecule

ID:115506

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₄S
Molecular Mass
298.40592
Exact Mass
298.1252176
Charge
0
InChI
InChI=1S/C16H18N4S/c1-9(2)14-13-8-17-20(15(13)16(21)19-18-14)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H,19,21)
InChIKey
OQQVCBBDMDGQDA-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(c2c1cnn2c1ccc(c(c1)C)C)S)C
Isomeric Smiles
c12c(n(nc1)c1cc(c(cc1)C)C)c(nnc2C(C)C)S
Calculated Properties
JChem
Acid pKa
7.9963326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9554348
LogD (pH = 7.4)
3.8757877
Log P
3.9698997
Molar Refractivity
90.6524
Polarizability
35.225876
Polar Surface Area
43.6
Rotatable Bonds
2
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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