Molecule

ID:114470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c12-6-2-7-14-11(15)5-4-9(13-14)10-3-1-8-16-10/h1,3-5,8H,2,6-7,12H2
InChIKey
YEDKTUNAZHSTCG-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(ccc1=O)c1cccs1
Isomeric Smiles
n1n(c(=O)ccc1c1sccc1)CCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2489817
LogD (pH = 7.4)
-1.5229894
Log P
0.7594159
Molar Refractivity
65.3052
Polarizability
24.372179
Polar Surface Area
58.69
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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