Molecule

ID:3966

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₅N₃O₂S
Molecular Mass
299.4322
Exact Mass
299.16674806
Charge
0
InChI
InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKey
GROSWUGUHPUYIU-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(Sc1[nH]nnc1C(=O)O)CCCCC
Isomeric Smiles
[nH]1nnc(c1SC(CCCCC)CCCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9578567
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4573648
LogD (pH = 7.4)
1.6275668
Log P
4.935779
Molar Refractivity
82.9186
Polarizability
31.934715
Polar Surface Area
78.87
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.19
LOG S
-4.66
Solubility (Water)
6.62e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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