Molecule

ID:86538

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂
Molecular Mass
247.08914
Exact Mass
246.0003896
Charge
0
InChI
InChI=1S/C8H11BrN2O2/c1-4-11-7(8(12)13-3)6(9)5(2)10-11/h4H2,1-3H3
InChIKey
RGVRHHCTCUKRLZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n(CC)nc(c1Br)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)C(=O)OC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5815026
LogD (pH = 7.4)
1.5815146
Log P
1.5815147
Molar Refractivity
63.8271
Polarizability
19.943062
Polar Surface Area
44.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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