Molecule

ID:60078

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅S
Molecular Mass
233.29284
Exact Mass
233.07351638
Charge
0
InChI
InChI=1S/C10H11N5S/c11-10(16)14-9-3-1-8(2-4-9)5-15-7-12-6-13-15/h1-4,6-7H,5H2,(H3,11,14,16)
InChIKey
XHBQKDIYZPCXEA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)Cn1ncnc1
Isomeric Smiles
n1cnn(c1)Cc1ccc(NC(=S)N)cc1
Calculated Properties
JChem
Acid pKa
9.606098
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2328386
LogD (pH = 7.4)
1.2305318
Log P
1.2330937
Molar Refractivity
80.2787
Polarizability
25.14879
Polar Surface Area
68.76
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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