Molecule

ID:46121

General Information
Structure
Molecular Formula
C₂₀H₂₅BrClNO
Molecular Mass
410.7756
Exact Mass
409.08080411
Charge
0
InChI
InChI=1S/C20H24BrNO.ClH/c21-19-15-17(14-16-6-2-1-3-7-16)9-10-20(19)23-13-11-18-8-4-5-12-22-18;/h1-3,6-7,9-10,15,18,22H,4-5,8,11-14H2;1H
InChIKey
DRBKHMDWTFYJNC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCCCN1)Cc1ccccc1.Cl
Isomeric Smiles
c1(c(ccc(c1)Cc1ccccc1)OCCC1NCCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.056276
LogD (pH = 7.4)
2.6491787
Log P
5.2818108
Molar Refractivity
99.2832
Polarizability
38.71388
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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