Molecule

ID:115201

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-8-6(12)3-10-5(4-11)2-9-7(10)13/h2,11H,3-4H2,1H3,(H,8,12)(H,9,13)
InChIKey
ZZSYMFFRIWZCCV-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Cn1c(S)ncc1CO
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)NC
Calculated Properties
JChem
Acid pKa
7.825211
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.179699
LogD (pH = 7.4)
-1.2304233
Log P
-1.0967228
Molar Refractivity
50.8895
Polarizability
19.4636
Polar Surface Area
67.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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