Molecule

ID:37771

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S₂
Molecular Mass
323.39062
Exact Mass
323.03983329
Charge
0
InChI
InChI=1S/C13H13N3O3S2/c1-8-4-2-3-5-9(8)14-12(19)13-16-15-10(21-13)6-20-7-11(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKey
CEASZCUYVLKWMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1nnc(s1)C(=O)Nc1ccccc1C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1C)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0555537
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.77731097
LogD (pH = 7.4)
-1.8361614
Log P
1.6344317
Molar Refractivity
84.5942
Polarizability
30.855736
Polar Surface Area
92.18
Rotatable Bonds
6
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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