Molecule

ID:46915

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrClNO
Molecular Mass
354.66928
Exact Mass
353.01820385
Charge
0
InChI
InChI=1S/C16H16BrNO.ClH/c17-15-10-13(12-4-2-1-3-5-12)6-7-16(15)19-14-8-9-18-11-14;/h1-7,10,14,18H,8-9,11H2;1H
InChIKey
NOLZWATUOPMBPV-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CCNC1)c1ccccc1.Cl
Isomeric Smiles
c1(c(cc(cc1)c1ccccc1)Br)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5860163
LogD (pH = 7.4)
1.0985721
Log P
3.815351
Molar Refractivity
80.5712
Polarizability
32.762966
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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