Molecule

ID:73251

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₃O₄S
Molecular Mass
377.45792
Exact Mass
377.14092723
Charge
0
InChI
InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)
InChIKey
OGIYDFVHFQEFKQ-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1
Isomeric Smiles
c1(N(c2ccc(cc2)C)CC2=NCCN2)cc(ccc1)O.CS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
9.779238
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5305635
LogD (pH = 7.4)
1.3010917
Log P
2.515108
Molar Refractivity
84.2513
Polarizability
31.93207
Polar Surface Area
47.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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