Molecule

ID:36598

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₂S₂
Molecular Mass
316.39798
Exact Mass
316.03401963
Charge
0
InChI
InChI=1S/C15H12N2O2S2/c18-13(8-12-14(19)17-15(20)21-12)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2,(H,16,18)(H,17,19,20)
InChIKey
XJVASSFJUXUGCF-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)cccc2
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc2c(cc1)cccc2)S
Calculated Properties
JChem
Acid pKa
6.0314627
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8510926
LogD (pH = 7.4)
1.9939768
Log P
2.9539819
Molar Refractivity
87.2451
Polarizability
34.48739
Polar Surface Area
58.53
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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