Molecule

ID:117837

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃OS
Molecular Mass
211.28402
Exact Mass
211.07793305
Charge
0
InChI
InChI=1S/C9H13N3OS/c13-8(7-1-3-10-4-2-7)12-9-11-5-6-14-9/h5-7,10H,1-4H2,(H,11,12,13)
InChIKey
DPZOPKLJXAGNNK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)C1CCNCC1
Calculated Properties
JChem
Acid pKa
10.846922
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5682464
LogD (pH = 7.4)
-1.9810352
Log P
0.20163605
Molar Refractivity
56.0343
Polarizability
21.197145
Polar Surface Area
54.02
Rotatable Bonds
2
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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