Molecule

ID:104101

General Information
Structure
MolImage
Molecular Formula
C₁₄H₃₆N₂O₄S
Molecular Mass
328.51164
Exact Mass
328.23957864
Charge
0
InChI
InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)
InChIKey
XKUUMWKWUZRRPD-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CCCCCC(N)C.CCCCCC(N)C
Isomeric Smiles
CCCCCC(C)N.CCCCCC(C)N.OS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0235083
LogD (pH = 7.4)
-0.727207
Log P
2.0041525
Molar Refractivity
37.4132
Polarizability
15.189125
Polar Surface Area
26.02
Rotatable Bonds
8
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
No Data Available
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Molecule Details
References
Bioactivity
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