Molecule
ID:11432
General Information
Molecular Formula
C₈H₁₂N₂O₃S
Molecular Mass
216.25748
Exact Mass
216.05686325
Charge
0
InChI
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)
InChIKey
NGHVIOIJCVXTGV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1N2C(=O)C(C2SC1(C)C)N
Isomeric Smiles
N12C(C(C1=O)N)SC(C2C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.415152
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8350077
LogD (pH = 7.4)
-3.1041005
Log P
-2.8378367
Molar Refractivity
50.3621
Polarizability
20.43413
Polar Surface Area
83.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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