Molecule

ID:14400

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃S
Molecular Mass
200.21502
Exact Mass
200.02556313
Charge
0
InChI
InChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
InChIKey
HSXWQMNKBWSOSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc(=S)[nH]c1O
Isomeric Smiles
c1(c(nc(=S)[nH]c1O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.265034
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1032588
LogD (pH = 7.4)
-2.925157
Log P
0.1553972
Molar Refractivity
59.4482
Polarizability
19.1648
Polar Surface Area
81.92
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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