Molecule

ID:87686

General Information
Structure
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,9H2,1H3
InChIKey
UDCXBOHQMWRTDN-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N)Br
Isomeric Smiles
Nc1c(cccc1OC)Br
Calculated Properties
JChem
Acid pKa
19.654327
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7530947
LogD (pH = 7.4)
1.7553722
Log P
1.7554013
Molar Refractivity
44.8444
Polarizability
16.832165
Polar Surface Area
35.25
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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