Molecule

ID:117307

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃OS
Molecular Mass
201.2892
Exact Mass
201.09358312
Charge
0
InChI
InChI=1S/C8H15N3OS/c1-7(12)11-4-2-10(3-5-11)6-8(9)13/h2-6H2,1H3,(H2,9,13)
InChIKey
DYHQKCDHXMBJJV-UHFFFAOYSA-N
Canonic Smiles
NC(=S)CN1CCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCN(CC(=S)N)CC1
Calculated Properties
JChem
Acid pKa
12.020892
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.9959397
LogD (pH = 7.4)
-1.4393914
Log P
-1.1749064
Molar Refractivity
56.2071
Polarizability
22.040905
Polar Surface Area
49.57
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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