Molecule

ID:18987

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2
InChIKey
WQFWIVTXNKRNJZ-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1nccs1
Isomeric Smiles
c1(nccs1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0226526
LogD (pH = 7.4)
-0.4106452
Log P
0.88840413
Molar Refractivity
45.9237
Polarizability
17.413645
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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