Molecule

ID:53375

General Information
Structure
Molecular Formula
C₁₂H₇N₃O₃
Molecular Mass
241.20228
Exact Mass
241.0487411
Charge
0
InChI
InChI=1S/C12H7N3O3/c16-11-8-6-13-9(7-4-2-1-3-5-7)14-10(8)15-12(17)18-11/h1-6H,(H,13,14,15,17)
InChIKey
VWMSPJVWAYRSFA-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2nc(ncc2c(=O)o1)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)[nH]2)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.753715
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4967055
LogD (pH = 7.4)
2.4948785
Log P
2.4967308
Molar Refractivity
74.2152
Polarizability
23.74493
Polar Surface Area
81.18
Rotatable Bonds
1
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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