Molecule

ID:113367

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃S
Molecular Mass
197.3005
Exact Mass
197.0986685
Charge
0
InChI
InChI=1S/C9H15N3S/c10-9-11-8(7-13-9)6-12-4-2-1-3-5-12/h7H,1-6H2,(H2,10,11)
InChIKey
HHQPZGLNMNUGFQ-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)CN1CCCCC1
Isomeric Smiles
n1c(scc1CN1CCCCC1)N
Calculated Properties
JChem
Acid pKa
16.67378
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6567636
LogD (pH = 7.4)
0.9907545
Log P
1.3605975
Molar Refractivity
55.6026
Polarizability
21.082745
Polar Surface Area
42.15
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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