Molecule

ID:5745

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₆OS₂
Molecular Mass
360.45714
Exact Mass
360.08270116
Charge
0
InChI
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
InChIKey
XRJAKERBMMBUGR-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C
Isomeric Smiles
c1cc(c(cc1Sc1nncn1C)C(=O)Nc1nc(cs1)C)NC
Calculated Properties
JChem
Acid pKa
9.549516
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.6798224
LogD (pH = 7.4)
2.6771588
Log P
2.6800756
Molar Refractivity
101.2836
Polarizability
35.859505
Polar Surface Area
84.73
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.52
LOG S
-3.6
Solubility (Water)
9.08e-02 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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