Molecule

ID:116142

General Information
Structure
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c1-5(12)10-8-11-6-2-3-9-4-7(6)13-8/h9H,2-4H2,1H3,(H,10,11,12)
InChIKey
IPMUAHNIKXITQR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.804084
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9478487
LogD (pH = 7.4)
-0.23633602
Log P
0.31449914
Molar Refractivity
51.3666
Polarizability
19.287619
Polar Surface Area
54.02
Rotatable Bonds
1
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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