Molecule

ID:66611

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrN₃O₃
Molecular Mass
358.2309
Exact Mass
357.06880352
Charge
0
InChI
InChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(19)18-6-4-5-11(9-18)20-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3
InChIKey
GKKCIZYFXVJWRL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)OC1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(CCC1)Oc1ncc(cn1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.723956
LogD (pH = 7.4)
2.723957
Log P
2.723957
Molar Refractivity
81.685
Polarizability
31.748722
Polar Surface Area
64.55
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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