Molecule

ID:69084

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₃O₂
Molecular Mass
302.16764
Exact Mass
301.04258877
Charge
0
InChI
InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-4-5-15-7-13-9(12)8(15)6-14/h7H,4-6H2,1-3H3
InChIKey
YUTYOQIUBBQNMG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCn2c(C1)c(Br)nc2)OC(C)(C)C
Isomeric Smiles
c12CN(CCn1cnc2Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6160731
LogD (pH = 7.4)
1.6423965
Log P
1.6427445
Molar Refractivity
68.5261
Polarizability
26.040392
Polar Surface Area
47.36
Rotatable Bonds
2
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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