Molecule

ID:20618

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BrNO
Molecular Mass
320.22422
Exact Mass
319.0571762
Charge
0
InChI
InChI=1S/C16H18BrNO/c1-10(2)13-6-4-11(3)8-16(13)19-15-7-5-12(17)9-14(15)18/h4-10H,18H2,1-3H3
InChIKey
JJETXONEKOVFFU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cc(C)ccc1C(C)C
Isomeric Smiles
c1(Oc2c(cc(cc2)Br)N)c(ccc(c1)C)C(C)C
Calculated Properties
JChem
Acid pKa
19.974134
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.1713686
LogD (pH = 7.4)
5.171785
Log P
5.17179
Molar Refractivity
83.854
Polarizability
31.688618
Polar Surface Area
35.25
Rotatable Bonds
3
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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