Molecule

ID:12769

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-4-5(13-7(8)10-4)6(12)9-2-3-11/h11H,2-3H2,1H3,(H2,8,10)(H,9,12)
InChIKey
YJSFWJHQCLRXIR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1C(=O)NCCO)N
Isomeric Smiles
n1c(c(sc1N)C(=O)NCCO)C
Calculated Properties
JChem
Acid pKa
14.361057
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8670728
LogD (pH = 7.4)
-0.8646445
Log P
-0.8646134
Molar Refractivity
50.0831
Polarizability
18.303415
Polar Surface Area
88.24
Rotatable Bonds
3
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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