Molecule

ID:46941

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrClNO
Molecular Mass
368.69586
Exact Mass
367.03385391
Charge
0
InChI
InChI=1S/C17H18BrNO.ClH/c18-14-8-9-17(20-15-7-4-10-19-12-15)16(11-14)13-5-2-1-3-6-13;/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2;1H
InChIKey
FHIIOEPMWGRAON-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1ccccc1)OC1CCCNC1.Cl
Isomeric Smiles
c1(c(OC2CNCCC2)ccc(c1)Br)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1673845
LogD (pH = 7.4)
2.30047
Log P
4.3327136
Molar Refractivity
85.2158
Polarizability
34.600452
Polar Surface Area
21.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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