Molecule

ID:122360

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c12-5-6-16-7-10-13-9-4-2-1-3-8(9)11(15)14-10/h1-4H,5-7,12H2,(H,13,14,15)
InChIKey
NZMUOUFRBXYECV-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1nc2ccccc2c(=O)[nH]1
Isomeric Smiles
c1(=O)[nH]c(nc2c1cccc2)CSCCN
Calculated Properties
JChem
Acid pKa
10.02215
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6727297
LogD (pH = 7.4)
-1.8612293
Log P
-0.17534003
Molar Refractivity
68.0231
Polarizability
25.095413
Polar Surface Area
67.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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