Molecule

ID:71875

General Information
Structure
Molecular Formula
C₁₁H₁₂N₆S
Molecular Mass
260.31818
Exact Mass
260.08441541
Charge
0
InChI
InChI=1S/C11H12N6S/c1-7-13-8-4-2-3-5-9(8)16(7)6-10-14-15-11(18)17(10)12/h2-5H,6,12H2,1H3,(H,15,18)
InChIKey
HDJURFWPZQJZGN-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1Cn1c(C)nc2c1cccc2
Isomeric Smiles
n1(c(nnc1Cn1c(nc2c1cccc2)C)S)N
Calculated Properties
JChem
Acid pKa
7.7465487
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.51059175
LogD (pH = 7.4)
-0.041313615
Log P
0.015955266
Molar Refractivity
74.7944
Polarizability
27.893291
Polar Surface Area
74.55
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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