Molecule

ID:2082

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₈BrNO₂
Molecular Mass
442.38862
Exact Mass
441.13034114
Charge
0
InChI
InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
InChIKey
JYNZIOFUHBJABQ-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C
Isomeric Smiles
CN(CCCCCCOc1ccc2c(occ2c2ccc(Br)cc2)c1)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2465112
LogD (pH = 7.4)
4.599099
Log P
6.60703
Molar Refractivity
120.0151
Polarizability
48.678722
Polar Surface Area
25.61
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.73
LOG S
-5.18
Solubility (Water)
2.93e-03 g/l
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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