Molecule

ID:16000

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BrN₃O₂
Molecular Mass
376.24772
Exact Mass
375.05823883
Charge
0
InChI
InChI=1S/C17H18BrN3O2/c18-15-6-7-16(17(12-15)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey
YCSTXMIJSXRRHQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(c(cc(cc1)Br)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3664048
LogD (pH = 7.4)
4.0053463
Log P
4.361619
Molar Refractivity
96.0968
Polarizability
35.673267
Polar Surface Area
52.3
Rotatable Bonds
4
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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