Molecule

ID:44912

General Information
Structure
Molecular Formula
C₈H₁₀BrNO₂
Molecular Mass
232.0745
Exact Mass
230.98949057
Charge
0
InChI
InChI=1S/C8H10BrNO2/c1-11-8(12-2)6-3-7(9)5-10-4-6/h3-5,8H,1-2H3
InChIKey
BNRIHZWATOCKDB-UHFFFAOYSA-N
Canonic Smiles
COC(c1cncc(c1)Br)OC
Isomeric Smiles
c1(cncc(c1)C(OC)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6782302
LogD (pH = 7.4)
1.6789955
Log P
1.6790053
Molar Refractivity
48.8721
Polarizability
19.23645
Polar Surface Area
31.35
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
No Data Available
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Molecule Details
References
Bioactivity
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