Molecule

ID:58251

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅S
Molecular Mass
221.28214
Exact Mass
221.07351638
Charge
0
InChI
InChI=1S/C9H11N5S/c10-8-7(9-11-13-14-12-9)5-3-1-2-4-6(5)15-8/h1-4,10H2,(H,11,12,13,14)
InChIKey
ILWBZFQYVYUOSR-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(c1c1nnn[nH]1)CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)c1nnn[nH]1
Calculated Properties
JChem
Acid pKa
4.108085
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.75170845
LogD (pH = 7.4)
0.3530228
Log P
1.9560115
Molar Refractivity
71.8066
Polarizability
21.973999
Polar Surface Area
80.48
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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