Molecule

ID:101810

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₂S
Molecular Mass
190.26326
Exact Mass
190.0775987
Charge
0
InChI
InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)
InChIKey
AGBIUUFZUPNDTM-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCC(=S)N
Isomeric Smiles
C(=O)(NCC(=S)N)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.930336
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.4256982
LogD (pH = 7.4)
0.42570952
Log P
0.4275488
Molar Refractivity
50.6895
Polarizability
20.103937
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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