Molecule

ID:21541

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₂S
Molecular Mass
256.3644
Exact Mass
256.12454889
Charge
0
InChI
InChI=1S/C12H20N2O2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3
InChIKey
XMGJIKAEBFXGKK-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)c1ccc(cc1)N)CCC
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9559792
LogD (pH = 7.4)
1.9563587
Log P
1.9563634
Molar Refractivity
71.2549
Polarizability
27.790062
Polar Surface Area
63.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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