Molecule

ID:80712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO
Molecular Mass
252.1072
Exact Mass
250.99457595
Charge
0
InChI
InChI=1S/C11H10BrNO/c1-8-10(7-12)11(14-13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
KCGVZUOBUPWFJC-UHFFFAOYSA-N
Canonic Smiles
BrCc1c(C)noc1c1ccccc1
Isomeric Smiles
o1c(c(c(n1)C)CBr)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8091056
LogD (pH = 7.4)
2.809125
Log P
2.8091252
Molar Refractivity
59.9556
Polarizability
23.47572
Polar Surface Area
26.03
Rotatable Bonds
2
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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