Molecule

ID:123571

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₃O₇S
Molecular Mass
389.42402
Exact Mass
389.12567109
Charge
0
InChI
InChI=1S/C13H21N3O3S.C2H2O4/c1-19-13-4-2-12(3-5-13)15-7-9-16(10-8-15)20(17,18)11-6-14;3-1(4)2(5)6/h2-5H,6-11,14H2,1H3;(H,3,4)(H,5,6)
InChIKey
CAPXRILOLHJSAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)OC
Isomeric Smiles
S(=O)(=O)(N1CCN(c2ccc(cc2)OC)CC1)CCN.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.8424332
LogD (pH = 7.4)
-1.2344675
Log P
-0.15212345
Molar Refractivity
78.9457
Polarizability
31.16731
Polar Surface Area
75.87
Rotatable Bonds
5
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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