Molecule

ID:53638

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃OS
Molecular Mass
211.28402
Exact Mass
211.07793305
Charge
0
InChI
InChI=1S/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)
InChIKey
QXKCTWPNUINDQK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1CCc2c(C1)sc(n2)N
Isomeric Smiles
n1c(sc2c1CCC(C2)NC(=O)C)N
Calculated Properties
JChem
Acid pKa
15.128264
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.23356783
LogD (pH = 7.4)
0.27072233
Log P
0.2712185
Molar Refractivity
55.1638
Polarizability
20.819279
Polar Surface Area
68.01
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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