Molecule

ID:121921

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrN
Molecular Mass
300.19306
Exact Mass
299.03096145
Charge
0
InChI
InChI=1S/C16H14BrN/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16H,10H2/b18-11+/t15-,16-/m1/s1
InChIKey
QBVGILJFRIOZBX-JDPRVQSZSA-N
Canonic Smiles
Brc1ccc(cc1)/C=N/[C@@H]1C[C@@H]1c1ccccc1
Isomeric Smiles
[C@@H]1([C@H](C1)c1ccccc1)/N=C/c1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.069404
LogD (pH = 7.4)
4.6398396
Log P
4.6551795
Molar Refractivity
78.9964
Polarizability
29.861082
Polar Surface Area
12.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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