Molecule

ID:37102

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-2-11-10-13-12-9(14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,13)
InChIKey
UPXFLEWVKLVYFV-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc(s1)c1ccccc1
Isomeric Smiles
n1c(sc(n1)c1ccccc1)NCC
Calculated Properties
JChem
Acid pKa
14.461793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2868924
LogD (pH = 7.4)
2.2868981
Log P
2.2868981
Molar Refractivity
70.9065
Polarizability
22.3272
Polar Surface Area
37.81
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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