Molecule

ID:36638

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂S₂
Molecular Mass
305.37534
Exact Mass
305.02926861
Charge
0
InChI
InChI=1S/C13H11N3O2S2/c17-11(6-10-12(18)16-13(19)20-10)15-8-1-2-9-7(5-8)3-4-14-9/h1-5,10,14H,6H2,(H,15,17)(H,16,18,19)
InChIKey
QMDLQMQGVJDLLC-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)cc[nH]2
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc2c([nH]cc2)cc1)S
Calculated Properties
JChem
Acid pKa
6.0174513
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.9574484
LogD (pH = 7.4)
1.098663
Log P
2.0632672
Molar Refractivity
81.8814
Polarizability
32.18685
Polar Surface Area
74.32
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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