Molecule

ID:2588

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₃O₆S
Molecular Mass
376.36386
Exact Mass
376.06033118
Charge
0
InChI
InChI=1S/C16H14N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-
InChIKey
ZEZKZXSNVZLMTH-IBXIYJDRSA-N
Canonic Smiles
O=Cc1cc2n(c1N/C(=C(\C[S](=O)=O)/C=C/C(=O)N)/C(=O)O)cccc2
Isomeric Smiles
NC(=O)/C=C/C(=C(/Nc1c(C=O)cc2ccccn12)\C(=O)O)/C[S](=O)=O
Calculated Properties
JChem
Acid pKa
3.7378328
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.274347
LogD (pH = 7.4)
-3.878714
Log P
-0.5069
Molar Refractivity
96.9254
Polarizability
35.942028
Polar Surface Area
148.04
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.47
LOG S
-4.62
Solubility (Water)
9.06e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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