Molecule

ID:55062

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₃O₆S
Molecular Mass
387.4512
Exact Mass
387.14640654
Charge
0
InChI
InChI=1S/C14H23N3O2S.C2H2O4/c18-20(19,17-9-3-1-2-4-10-17)11-8-16-13-14-6-5-7-15-12-14;3-1(4)2(5)6/h5-7,12,16H,1-4,8-11,13H2;(H,3,4)(H,5,6)
InChIKey
RDLLUNSXJNLNPF-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(N1CCCCCC1)CCNCc1cccnc1.OC(=O)C(=O)O
Isomeric Smiles
n1cccc(CNCCS(=O)(=O)N2CCCCCC2)c1.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8421682
LogD (pH = 7.4)
-0.1158806
Log P
0.5016239
Molar Refractivity
79.9072
Polarizability
32.112026
Polar Surface Area
62.3
Rotatable Bonds
6
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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