Molecule

ID:5178

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₄S₂
Molecular Mass
349.38484
Exact Mass
349.01909785
Charge
0
InChI
InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
InChIKey
BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Canonic Smiles
N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
Calculated Properties
JChem
Acid pKa
9.973783
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.096071
LogD (pH = 7.4)
1.0950984
Log P
1.0961244
Molar Refractivity
98.2555
Polarizability
34.953613
Polar Surface Area
126.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.76
LOG S
-3.52
Solubility (Water)
1.05e-01 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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