Molecule

ID:52166

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃S
Molecular Mass
217.29014
Exact Mass
217.06736837
Charge
0
InChI
InChI=1S/C11H11N3S/c12-14-11(15)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,12H2,(H2,13,14,15)
InChIKey
TZGQJLSTYZDCHA-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cccc2c1cccc2
Isomeric Smiles
NNC(=S)Nc1cccc2ccccc12
Calculated Properties
JChem
Acid pKa
9.4299965
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.4539065
LogD (pH = 7.4)
2.4563687
Log P
2.4602814
Molar Refractivity
68.5229
Polarizability
26.913132
Polar Surface Area
50.08
Rotatable Bonds
1
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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