Molecule

ID:15810

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈N₂O₄S
Molecular Mass
344.46952
Exact Mass
344.17697839
Charge
0
InChI
InChI=1S/C16H26N2.H2O4S/c1-13(2)10-14-5-7-15(8-6-14)11-18-9-3-4-16(17)12-18;1-5(2,3)4/h5-8,13,16H,3-4,9-12,17H2,1-2H3;(H2,1,2,3,4)
InChIKey
AKJDQBYCCQXRDL-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CC(Cc1ccc(cc1)CN1CCCC(C1)N)C
Isomeric Smiles
C1CCN(CC1N)Cc1ccc(cc1)CC(C)C.O=S(=O)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1730301
LogD (pH = 7.4)
0.90481967
Log P
3.2728012
Molar Refractivity
78.5535
Polarizability
31.058647
Polar Surface Area
29.26
Rotatable Bonds
4
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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