Molecule

ID:88879

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BrN₂O₄S
Molecular Mass
419.33382
Exact Mass
418.05619023
Charge
0
InChI
InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(14(20)21)11-5-6-12(17)24-11/h5-6,13H,4,7-10H2,1-3H3,(H,20,21)
InChIKey
HFEBOIDJFKSHSJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)C(N1CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(CCN(CCC1)C(=O)OC(C)(C)C)C(c1ccc(s1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4397693
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0009536
LogD (pH = 7.4)
-0.12937592
Log P
1.3315392
Molar Refractivity
94.7191
Polarizability
37.299152
Polar Surface Area
70.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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