Molecule

ID:44511

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrN₂O₃S
Molecular Mass
375.28126
Exact Mass
374.02997548
Charge
0
InChI
InChI=1S/C14H19BrN2O3S/c1-14(2,3)20-13(19)17-8-6-16(7-9-17)12(18)10-4-5-11(15)21-10/h4-5H,6-9H2,1-3H3
InChIKey
AQGGMJYQYBZNAZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(s1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)sc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.866133
LogD (pH = 7.4)
2.866133
Log P
2.866133
Molar Refractivity
84.3529
Polarizability
32.605453
Polar Surface Area
49.85
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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