Molecule

ID:5019

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
InChIKey
ANPBNAUKOUYEGJ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
c1cc(C(=N)N)ccc1S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.68919
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.679996
LogD (pH = 7.4)
-2.5798397
Log P
-0.26597717
Molar Refractivity
61.7341
Polarizability
20.020014
Polar Surface Area
84.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.28
LOG S
-2.41
Solubility (Water)
7.67e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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