Molecule

ID:39703

General Information
Structure
Molecular Formula
C₁₁H₇N₃O₄S
Molecular Mass
277.25598
Exact Mass
277.01572672
Charge
0
InChI
InChI=1S/C11H7N3O4S/c1-18-10(16)8-7(2-3-19-8)14-5-6(4-12)9(15)13-11(14)17/h2-3,5H,1H3,(H,13,15,17)
InChIKey
DRBNOTRZKNVMGE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1n1cc(C#N)c(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)c(c1)C#N)c1c(C(=O)OC)scc1
Calculated Properties
JChem
Acid pKa
1.6701353
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1828499
LogD (pH = 7.4)
-1.1883138
Log P
0.7545605
Molar Refractivity
64.6124
Polarizability
24.156315
Polar Surface Area
99.5
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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