Molecule

ID:17652

General Information
Structure
Molecular Formula
C₁₀H₂₁N₃O₂S
Molecular Mass
247.35764
Exact Mass
247.13544793
Charge
0
InChI
InChI=1S/C10H21N3O2S/c1-10-2-6-12(7-3-10)16(14,15)13-8-4-11-5-9-13/h10-11H,2-9H2,1H3
InChIKey
BTUPAESYEQROLR-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)S(=O)(=O)N1CCNCC1
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.205468
LogD (pH = 7.4)
-1.4986522
Log P
-0.4951428
Molar Refractivity
63.8744
Polarizability
26.076332
Polar Surface Area
52.65
Rotatable Bonds
0
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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