Molecule

ID:15816

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₄S
Molecular Mass
302.38978
Exact Mass
302.13002819
Charge
0
InChI
InChI=1S/C13H20N2.H2O4S/c14-13-7-4-9-15(11-13)10-8-12-5-2-1-3-6-12;1-5(2,3)4/h1-3,5-6,13H,4,7-11,14H2;(H2,1,2,3,4)
InChIKey
MSEYJKOFUJZPFQ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC1CCCN(C1)CCc1ccccc1
Isomeric Smiles
C1CC(CN(C1)CCc1ccccc1)N.O=S(=O)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7995358
LogD (pH = 7.4)
-0.6086534
Log P
1.8718845
Molar Refractivity
64.5167
Polarizability
25.522182
Polar Surface Area
29.26
Rotatable Bonds
3
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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