Molecule

ID:36634

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄S₂
Molecular Mass
310.3488
Exact Mass
310.00819881
Charge
0
InChI
InChI=1S/C12H10N2O4S2/c15-10(4-9-11(16)14-12(19)20-9)13-6-1-2-7-8(3-6)18-5-17-7/h1-3,9H,4-5H2,(H,13,15)(H,14,16,19)
InChIKey
UFMWMIJRZXSPPU-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)OCO2
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc2c(OCO2)cc1)S
Calculated Properties
JChem
Acid pKa
5.7859073
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4224229
LogD (pH = 7.4)
0.55937535
Log P
1.5877386
Molar Refractivity
76.5618
Polarizability
29.547398
Polar Surface Area
76.99
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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