Molecule

ID:59574

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃S
Molecular Mass
217.29014
Exact Mass
217.06736837
Charge
0
InChI
InChI=1S/C11H11N3S/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
InChIKey
MIJOHMVXDGZDQD-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)c1ccnc(n1)N
Isomeric Smiles
n1c(nccc1c1ccc(SC)cc1)N
Calculated Properties
JChem
Acid pKa
16.541214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5426207
LogD (pH = 7.4)
2.5606532
Log P
2.5608883
Molar Refractivity
64.8918
Polarizability
25.547022
Polar Surface Area
51.8
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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