Molecule

ID:5747

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇NOS₂
Molecular Mass
207.35668
Exact Mass
207.07515617
Charge
0
InChI
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
InChIKey
VLYUGYAKYZETRF-SSDOTTSWSA-N
Canonic Smiles
SCC[C@@H](CCCCC(=O)N)S
Isomeric Smiles
C(=O)(N)CCCC[C@@H](S)CCS
Calculated Properties
JChem
LogD (pH = 7.4)
1.39
LogD (pH = 5.5)
1.40
Log P
1.40
Rotatable Bonds
7
H Donor
3
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
9.82
Polar Surface Area
43.09
Polarizability
23.68
Molar Refractivity
57.76
LOG S
-2.11
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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