Molecule

ID:37604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-2-9-14-15-11(17-9)13-10(16)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
InChIKey
WUAHPFFXALGJLG-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(s1)NC(=O)c1ccccc1N
Isomeric Smiles
c1(sc(nn1)CC)NC(=O)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
8.114996
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1679485
LogD (pH = 7.4)
2.0966973
Log P
2.1691012
Molar Refractivity
70.164
Polarizability
24.648745
Polar Surface Area
80.9
Rotatable Bonds
3
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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