Molecule

ID:4208

General Information
Structure
MolImage
Molecular Formula
C₆H₁₆N₂OS
Molecular Mass
164.26904
Exact Mass
164.09833414
Charge
0
InChI
InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1
InChIKey
RYOVYWMBACBGOD-ZCFIWIBFSA-N
Canonic Smiles
NCCCSC[C@@H](CO)N
Isomeric Smiles
NCCCSC[C@H](N)CO
Calculated Properties
JChem
Acid pKa
15.100488
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-7.309025
LogD (pH = 7.4)
-5.8860297
Log P
-1.3042268
Molar Refractivity
45.8716
Polarizability
18.514885
Polar Surface Area
72.27
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.17
LOG S
-0.72
Solubility (Water)
3.11e+01 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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