Molecule

ID:28474

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₄S
Molecular Mass
280.29968
Exact Mass
280.05177787
Charge
0
InChI
InChI=1S/C12H12N2O4S/c1-18-5-4-14-10(15)8-3-2-7(11(16)17)6-9(8)13-12(14)19/h2-3,6H,4-5H2,1H3,(H,13,19)(H,16,17)
InChIKey
VKQMTYJOEYKXRW-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)O
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)O)c2)CCOC
Calculated Properties
JChem
Acid pKa
3.5806959
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.12487795
LogD (pH = 7.4)
-2.4251363
Log P
2.1211007
Molar Refractivity
74.9634
Polarizability
27.445972
Polar Surface Area
78.87
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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