Molecule

ID:84680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄S
Molecular Mass
250.36312
Exact Mass
250.1252176
Charge
0
InChI
InChI=1S/C12H18N4S/c13-16-10(14-15-11(16)17)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6,13H2,(H,15,17)
InChIKey
SBMKCHWGSHDOJU-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]nc(n1N)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1(c(n[nH]c1=S)C12CC3CC(C1)CC(C2)C3)N
Calculated Properties
JChem
Acid pKa
7.5807023
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6299512
LogD (pH = 7.4)
2.437572
Log P
2.6366575
Molar Refractivity
71.3852
Polarizability
27.788242
Polar Surface Area
53.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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