Molecule

ID:81670

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-4-3-12-6(5(4)9-8)7(10)11-2/h3,9H,8H2,1-2H3
InChIKey
LCLQMAWXMZTMPG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1NN)C
Isomeric Smiles
s1c(c(c(c1)C)NN)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.324469
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3916254
LogD (pH = 7.4)
2.4439585
Log P
2.444668
Molar Refractivity
49.7211
Polarizability
17.798243
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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