Molecule

ID:55997

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₃S
Molecular Mass
266.2764
Exact Mass
266.0473612
Charge
0
InChI
InChI=1S/C10H10N4O3S/c15-8(9(16)17)6-18-10-11-12-13-14(10)7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,16,17)
InChIKey
OMQIMDAMRTUSKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CSc1nnnn1c1ccccc1)O
Isomeric Smiles
n1(c(nnn1)SCC(C(=O)O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.2090688
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.2054838
LogD (pH = 7.4)
-2.3805454
Log P
1.0632894
Molar Refractivity
67.5505
Polarizability
25.472832
Polar Surface Area
101.13
Rotatable Bonds
5
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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