Molecule

ID:128348

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO₂
Molecular Mass
288.18082
Exact Mass
287.05209082
Charge
0
InChI
InChI=1S/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3
InChIKey
GURVSGCCXMIFMQ-UHFFFAOYSA-N
Canonic Smiles
CNC(Cc1cc(OC)c(cc1OC)Br)C
Isomeric Smiles
Brc1cc(OC)c(cc1OC)CC(NC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5265167
LogD (pH = 7.4)
0.20751318
Log P
2.6902409
Molar Refractivity
69.029
Polarizability
26.944311
Polar Surface Area
30.49
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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