Molecule

ID:75473

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrN₃O₂
Molecular Mass
340.21562
Exact Mass
339.05823883
Charge
0
InChI
InChI=1S/C14H18BrN3O2/c1-3-19-13(20-4-2)10-18-6-5-17-14(18)11-7-12(15)9-16-8-11/h5-9,13H,3-4,10H2,1-2H3
InChIKey
UEJPUDQXIVTBHV-UHFFFAOYSA-N
Canonic Smiles
CCOC(Cn1ccnc1c1cncc(c1)Br)OCC
Isomeric Smiles
n1c(c2cncc(c2)Br)n(CC(OCC)OCC)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1568491
LogD (pH = 7.4)
2.588443
Log P
2.5998452
Molar Refractivity
90.7988
Polarizability
31.652546
Polar Surface Area
49.17
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
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Molecule Details
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References
Bioactivity
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