Molecule

ID:46889

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-3-12(2)14-4-5-16(15(17)10-14)19-11-13-6-8-18-9-7-13;/h4-5,10,12-13,18H,3,6-9,11H2,1-2H3;1H
InChIKey
UIZIYMLZTROFOO-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OCC1CCNCC1)C.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CCNCC1)C(CC)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1468431
LogD (pH = 7.4)
1.6076138
Log P
4.378264
Molar Refractivity
83.9102
Polarizability
32.8291
Polar Surface Area
21.26
Rotatable Bonds
5
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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