Molecule

ID:127885

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₂O₃S
Molecular Mass
246.32652
Exact Mass
246.10381345
Charge
0
InChI
InChI=1S/C10H18N2O3S/c1-8(2)10(15)16-6-5-12-9(14)3-4-11-7-13/h7-8H,3-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKey
QEQYQVPIBFLQRB-UHFFFAOYSA-N
Canonic Smiles
O=CNCCC(=O)NCCSC(=O)C(C)C
Isomeric Smiles
CC(C)C(=O)SCCNC(=O)CCNC=O
Calculated Properties
JChem
Acid pKa
15.233234
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.23409219
LogD (pH = 7.4)
-0.23409188
Log P
-0.23409186
Molar Refractivity
63.5191
Polarizability
24.799232
Polar Surface Area
75.27
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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