Molecule

ID:35833

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-3-12-6(11)5-4(2)9-7(10-8)13-5/h3,8H2,1-2H3,(H,9,10)
InChIKey
AKDLXADPIMDRES-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1C(=O)OCC)NN
Isomeric Smiles
c1(c(nc(s1)NN)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.2073455
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49342716
LogD (pH = 7.4)
0.49559653
Log P
1.3320258
Molar Refractivity
51.5959
Polarizability
18.81932
Polar Surface Area
77.24
Rotatable Bonds
4
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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