Molecule

ID:30143

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄S
Molecular Mass
230.2889
Exact Mass
230.06261734
Charge
0
InChI
InChI=1S/C11H10N4S/c12-11-15-14-10(16-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H2,12,15)
InChIKey
SCTCFEMYJYGVJN-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)Cc1c[nH]c2c1cccc2
Isomeric Smiles
s1c(nnc1Cc1c[nH]c2c1cccc2)N
Calculated Properties
JChem
Acid pKa
14.833067
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6597685
LogD (pH = 7.4)
1.6597823
Log P
1.6597825
Molar Refractivity
65.812
Polarizability
24.922295
Polar Surface Area
67.59
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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