Molecule

ID:34835

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BrN₃O₂
Molecular Mass
376.24772
Exact Mass
375.05823883
Charge
0
InChI
InChI=1S/C17H18BrN3O2/c1-11-4-6-12(7-5-11)15-14-13(10-21(15)9-8-18)19(2)17(23)20(3)16(14)22/h4-7,10H,8-9H2,1-3H3
InChIKey
DIRXXXHQOBNPSU-UHFFFAOYSA-N
Canonic Smiles
BrCCn1cc2c(c1c1ccc(cc1)C)c(=O)n(c(=O)n2C)C
Isomeric Smiles
c12c(n(c(=O)n(c1=O)C)C)cn(c2c1ccc(cc1)C)CCBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.068883
LogD (pH = 7.4)
3.068883
Log P
3.068883
Molar Refractivity
93.8259
Polarizability
35.812614
Polar Surface Area
45.55
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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