Molecule

ID:115382

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃S
Molecular Mass
219.30602
Exact Mass
219.08301843
Charge
0
InChI
InChI=1S/C11H13N3S/c1-6-4-7(2)9(8(3)5-6)10-13-14-11(12)15-10/h4-5H,1-3H3,(H2,12,14)
InChIKey
VBYVGLHVGUXMDD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)c1nnc(s1)N
Isomeric Smiles
c1(sc(nn1)N)c1c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
14.921448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.168643
LogD (pH = 7.4)
3.1686502
Log P
3.1686504
Molar Refractivity
75.7881
Polarizability
23.934689
Polar Surface Area
51.8
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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