Molecule

ID:105403

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃BrN₂O₄
Molecular Mass
435.31162
Exact Mass
434.08411923
Charge
0
InChI
InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
SRGKFVAASLQVBO-UHFFFAOYSA-N
Canonic Smiles
CN(CCC(c1ccccn1)c1ccc(cc1)Br)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CN(C)CCC(c1ccc(Br)cc1)c1ncccc1.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.36835155
LogD (pH = 7.4)
1.683695
Log P
3.7496588
Molar Refractivity
83.6683
Polarizability
32.339294
Polar Surface Area
16.13
Rotatable Bonds
7
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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