Molecule

ID:117449

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃S
Molecular Mass
239.38024
Exact Mass
239.14561869
Charge
0
InChI
InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(14-10)8-15-6-4-13-5-7-15/h9,13H,4-8H2,1-3H3
InChIKey
JFJACYUTQSMDQE-UHFFFAOYSA-N
Canonic Smiles
CC(c1csc(n1)CN1CCNCC1)(C)C
Isomeric Smiles
n1c(csc1CN1CCNCC1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.076234
LogD (pH = 7.4)
0.23695241
Log P
2.04158
Molar Refractivity
68.1854
Polarizability
26.913433
Polar Surface Area
28.16
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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