Molecule
ID:52813
General Information
Molecular Formula
C₁₀H₇Br₂NO
Molecular Mass
316.97668
Exact Mass
314.88943785
Charge
0
InChI
InChI=1S/C10H7Br2NO/c1-14-8-3-2-7(12)10-9(8)6(11)4-5-13-10/h2-5H,1H3
InChIKey
JHYNIBACSXWPDH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1c(Br)ccn2)Br
Isomeric Smiles
c1cc(c2c(c1OC)c(ccn2)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5102031
LogD (pH = 7.4)
3.510728
Log P
3.5107346
Molar Refractivity
61.6881
Polarizability
25.113888
Polar Surface Area
22.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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