Molecule

ID:1106

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀BrNO
Molecular Mass
334.2508
Exact Mass
333.07282627
Charge
0
InChI
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
InChIKey
NUNIWXHYABYXKF-UHFFFAOYSA-N
Canonic Smiles
CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C
Isomeric Smiles
Brc1ccc(C(OCCN(C)C)c2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2924345
LogD (pH = 7.4)
2.9429996
Log P
4.42066
Molar Refractivity
87.5498
Polarizability
33.998177
Polar Surface Area
12.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.16
LOG S
-4.99
Solubility (Water)
3.45e-03 g/l
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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