Molecule

ID:117358

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₃S
Molecular Mass
250.23394
Exact Mass
250.01606107
Charge
0
InChI
InChI=1S/C9H6N4O3S/c14-7(5-3-10-1-2-11-5)13-9-12-6(4-17-9)8(15)16/h1-4H,(H,15,16)(H,12,13,14)
InChIKey
DXWYCFAGBNOQGD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnccn1)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2nccnc2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1606271
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9131545
LogD (pH = 7.4)
-3.1269073
Log P
0.40211213
Molar Refractivity
58.4716
Polarizability
21.534304
Polar Surface Area
105.07
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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