Molecule

ID:117205

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂S
Molecular Mass
170.27516
Exact Mass
170.08776946
Charge
0
InChI
InChI=1S/C8H14N2S/c1-6(2)7-5-11-8(10-7)3-4-9/h5-6H,3-4,9H2,1-2H3
InChIKey
NKWDCUDTXYWPNT-UHFFFAOYSA-N
Canonic Smiles
NCCc1scc(n1)C(C)C
Isomeric Smiles
n1c(csc1CCN)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5362103
LogD (pH = 7.4)
-0.5282525
Log P
1.4428785
Molar Refractivity
47.5591
Polarizability
18.66806
Polar Surface Area
38.91
Rotatable Bonds
3
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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