Molecule

ID:88881

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅BrN₂O₄
Molecular Mass
413.3061
Exact Mass
412.09976929
Charge
0
InChI
InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)15(16(22)23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H,22,23)
InChIKey
MULAGSYVTBFWGO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(N1CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1ccc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
0.5542521
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46666393
LogD (pH = 7.4)
0.10435013
Log P
0.47580692
Molar Refractivity
98.6693
Polarizability
38.47537
Polar Surface Area
70.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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