Molecule

ID:13625

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄S
Molecular Mass
252.24652
Exact Mass
252.02047775
Charge
0
InChI
InChI=1S/C10H8N2O4S/c13-7-4-6(8(14)12-7)17-9-5(10(15)16)2-1-3-11-9/h1-3,6H,4H2,(H,15,16)(H,12,13,14)
InChIKey
ZQEHVTSYKKEULQ-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(C1)Sc1ncccc1C(=O)O
Isomeric Smiles
C1C(C(=O)NC1=O)Sc1c(cccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6862533
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7117842
LogD (pH = 7.4)
-3.1919003
Log P
-0.0020712542
Molar Refractivity
59.7356
Polarizability
22.898394
Polar Surface Area
96.36
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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