Molecule

ID:44512

General Information
Structure
Molecular Formula
C₁₅H₂₀BrN₃O₃
Molecular Mass
370.2416
Exact Mass
369.06880352
Charge
0
InChI
InChI=1S/C15H20BrN3O3/c1-15(2,3)22-14(21)19-6-4-18(5-7-19)13(20)11-8-12(16)10-17-9-11/h8-10H,4-7H2,1-3H3
InChIKey
PPPSYWHMMPGYHY-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(C(=O)c2cc(Br)cnc2)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5694764
LogD (pH = 7.4)
1.5695817
Log P
1.5695832
Molar Refractivity
86.1462
Polarizability
32.936054
Polar Surface Area
62.74
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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