Molecule

ID:115364

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₄O₃S-
Molecular Mass
253.25776
Exact Mass
253.03953617
Charge
-1
InChI
InChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)/p-1
InChIKey
CLIXWPZMUHETIQ-UHFFFAOYSA-M
Canonic Smiles
[O-]c1ncnc2c1cnn2C1CCS(=O)(=O)C1
Isomeric Smiles
n1(c2c(cn1)c(ncn2)[O-])C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
12.148262
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-1.0652114
LogD (pH = 7.4)
-1.0650979
Log P
-1.0650887
Molar Refractivity
81.3017
Polarizability
23.46174
Polar Surface Area
100.8
Rotatable Bonds
1
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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