Molecule

ID:44409

General Information
Structure
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c1-5-11-8-4-6(12-2)3-7(10)9(8)13-5/h3-4H,1-2H3
InChIKey
DGVBUFVVDHHJTP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c2c(c1)nc(o2)C
Isomeric Smiles
n1c2c(oc1C)c(cc(c2)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.053989
LogD (pH = 7.4)
2.054011
Log P
2.0540116
Molar Refractivity
51.2498
Polarizability
20.921253
Polar Surface Area
35.26
Rotatable Bonds
1
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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