Molecule

ID:36233

General Information
Structure
Molecular Formula
C₁₅H₁₂BrNO
Molecular Mass
302.16588
Exact Mass
301.01022601
Charge
0
InChI
InChI=1S/C15H12BrNO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H,17H2/b10-3+
InChIKey
VQJUBRITHVAKHO-XCVCLJGOSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
Isomeric Smiles
C(=C\c1ccc(Br)cc1)/C(=O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
17.368773
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.828393
LogD (pH = 7.4)
3.8301299
Log P
3.830152
Molar Refractivity
79.2002
Polarizability
29.15469
Polar Surface Area
43.09
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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