Molecule

ID:113958

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃S
Molecular Mass
248.25782
Exact Mass
248.02556313
Charge
0
InChI
InChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/b8-5-
InChIKey
XAAJPLDVJNMAIC-YVMONPNESA-N
Canonic Smiles
OC(=O)c1ccc(cc1)/C=C/1\SC(=NC1=O)N
Isomeric Smiles
N1=C(S/C(=C\c2ccc(C(=O)O)cc2)/C1=O)N
Calculated Properties
JChem
Acid pKa
4.0657916
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.32120305
LogD (pH = 7.4)
-1.9948858
Log P
1.1252668
Molar Refractivity
65.4564
Polarizability
24.20104
Polar Surface Area
92.75
Rotatable Bonds
2
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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