Molecule

ID:584

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O₃S₂
Molecular Mass
236.27202
Exact Mass
236.00378214
Charge
0
InChI
InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-
InChIKey
FLOSMHQXBMRNHR-DAXSKMNVSA-N
Canonic Smiles
CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(N)c1s/c(=N\C(=O)C)/n(n1)C
Calculated Properties
JChem
Acid pKa
9.162322
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5935168
LogD (pH = 7.4)
-0.6000207
Log P
-0.59343314
Molar Refractivity
51.2971
Polarizability
20.541395
Polar Surface Area
105.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.2
LOG S
-2.13
Solubility (Water)
1.74e+00 g/l
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
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Molecule Details
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References
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Bioactivity
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