Molecule

ID:13964

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7-8,11H,5H2,(H,12,13)
InChIKey
IYYUJCKJSSPXQQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccncc1
Isomeric Smiles
C1(c2ccncc2)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.35034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8207116
LogD (pH = 7.4)
-2.5200353
Log P
-1.8041317
Molar Refractivity
53.1145
Polarizability
21.192402
Polar Surface Area
62.22
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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