Molecule

ID:27903

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃S
Molecular Mass
259.36988
Exact Mass
259.11431856
Charge
0
InChI
InChI=1S/C14H17N3S/c1-4-9-17-13(15-16-14(17)18)12-7-5-11(6-8-12)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,16,18)
InChIKey
PNTLJYXWEGOQAV-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)C(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(cc1)C(C)C)CC=C
Calculated Properties
JChem
Acid pKa
8.24429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8956673
LogD (pH = 7.4)
3.8407161
Log P
3.8964865
Molar Refractivity
90.0639
Polarizability
30.352238
Polar Surface Area
30.71
Rotatable Bonds
4
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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