Molecule

ID:31237

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅O₂S
Molecular Mass
249.24918
Exact Mass
249.03204549
Charge
0
InChI
InChI=1S/C9H7N5O2S/c15-8(16)5-4-6(7-2-1-3-17-7)14-9(10-5)11-12-13-14/h1-4,6H,(H,15,16)(H,10,11,13)
InChIKey
GUTLTGBTGYFAHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC(n2c(N1)nnn2)c1cccs1
Isomeric Smiles
n12c(nnn2)NC(=CC1c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4858491
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.1714203
LogD (pH = 7.4)
-2.545743
Log P
0.8338699
Molar Refractivity
74.5588
Polarizability
21.88882
Polar Surface Area
92.93
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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