Molecule

ID:1782

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇BrFNO₂
Molecular Mass
448.3683832
Exact Mass
447.12091933
Charge
0
InChI
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey
CMYCCJYVZIMDFU-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
Isomeric Smiles
CN(CCCCCCOc1ccc(c(F)c1)C(=O)c1ccc(Br)cc1)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0422175
LogD (pH = 7.4)
4.3948054
Log P
6.402736
Molar Refractivity
116.8297
Polarizability
44.703552
Polar Surface Area
29.54
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.57
LOG S
-6.46
Solubility (Water)
1.55e-04 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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