Molecule

ID:77014

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O₂S
Molecular Mass
295.40044
Exact Mass
295.13544793
Charge
0
InChI
InChI=1S/C14H21N3O2S/c15-12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-20(18,19)11-14/h1-4,14H,5-11,15H2
InChIKey
AWGRXYPBZHBOAY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)N1CCN(CC1)C1CCS(=O)(=O)C1
Isomeric Smiles
O=S1(=O)CC(N2CCN(c3ccc(cc3)N)CC2)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2535806
LogD (pH = 7.4)
-0.15867622
Log P
-0.120433085
Molar Refractivity
81.7881
Polarizability
31.589603
Polar Surface Area
66.64
Rotatable Bonds
2
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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