Molecule

ID:3525

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀BrN₃O
Molecular Mass
456.4185
Exact Mass
455.1572246
Charge
0
InChI
InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
InChIKey
FNZKIJOTNKEJBF-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C
Isomeric Smiles
CN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(Br)cc1)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9199564
LogD (pH = 7.4)
4.272564
Log P
6.2804947
Molar Refractivity
136.0331
Polarizability
50.372818
Polar Surface Area
30.29
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.32
LOG S
-5.4
Solubility (Water)
1.82e-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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