Molecule

ID:68264

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-7-6-10-8(12-7)11-4-2-9-3-5-11/h6,9H,2-5H2,1H3
InChIKey
QBAIDZGUOXGFNA-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(s1)N1CCNCC1
Isomeric Smiles
s1c(ncc1C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3912357
LogD (pH = 7.4)
0.2138096
Log P
1.5342649
Molar Refractivity
50.98
Polarizability
19.170279
Polar Surface Area
28.16
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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