Molecule

ID:27910

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃S
Molecular Mass
239.38024
Exact Mass
239.14561869
Charge
0
InChI
InChI=1S/C12H21N3S/c1-2-15-11(13-14-12(15)16)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,16)
InChIKey
SHDJEDZJMWZKNV-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCC2CCCCC2)nnc1S
Isomeric Smiles
n1(c(nnc1CCC1CCCCC1)S)CC
Calculated Properties
JChem
Acid pKa
8.186244
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.120737
LogD (pH = 7.4)
3.0588527
Log P
3.1220024
Molar Refractivity
71.1764
Polarizability
26.855774
Polar Surface Area
30.71
Rotatable Bonds
4
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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