Molecule

ID:27937

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃S
Molecular Mass
237.36436
Exact Mass
237.12996862
Charge
0
InChI
InChI=1S/C12H19N3S/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H,14,16)
InChIKey
NLYDNKPULSKETD-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(CC2CCCCC2)nnc1S
Isomeric Smiles
n1(c(nnc1S)CC1CCCCC1)CC=C
Calculated Properties
JChem
Acid pKa
8.145396
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0505698
LogD (pH = 7.4)
2.9830072
Log P
3.0518756
Molar Refractivity
70.9895
Polarizability
26.694815
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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