Molecule

ID:22578

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrN₂O₃S
Molecular Mass
375.28126
Exact Mass
374.02997548
Charge
0
InChI
InChI=1S/C14H19BrN2O3S/c1-9-7-13(21(2,19)20)11(15)8-12(9)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
InChIKey
GBNWGFUNIFCJNH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1cc(Br)c(cc1C)S(=O)(=O)C
Isomeric Smiles
N1(CCC(CC1)C(=O)N)c1cc(c(cc1C)S(=O)(=O)C)Br
Calculated Properties
JChem
Acid pKa
14.97536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4699199
LogD (pH = 7.4)
1.4699401
Log P
1.4699403
Molar Refractivity
87.3583
Polarizability
33.635685
Polar Surface Area
80.47
Rotatable Bonds
3
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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