Molecule

ID:65577

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀BrN₃O₃
Molecular Mass
370.2416
Exact Mass
369.06880352
Charge
0
InChI
InChI=1S/C15H20BrN3O3/c1-14(2,3)12-19-9-10(21-12)8(7-17-11(9)16)18-13(20)22-15(4,5)6/h7H,1-6H3,(H,18,20)
InChIKey
WXYSNAFICGGIIX-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cnc(c2c1oc(n2)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c2c1oc(n2)C(C)(C)C)Br)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.499155
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9100294
LogD (pH = 7.4)
3.909997
Log P
3.91003
Molar Refractivity
87.4665
Polarizability
34.21085
Polar Surface Area
77.25
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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