Molecule

ID:12437

General Information
Structure
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
InChIKey
OPGNSNDTPPIYPG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)Br
Isomeric Smiles
c1(ccc(c(c1)N)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7505873
LogD (pH = 7.4)
1.7553403
Log P
1.7554013
Molar Refractivity
44.8444
Polarizability
16.827456
Polar Surface Area
35.25
Rotatable Bonds
1
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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