Molecule

ID:78693

General Information
Structure
Molecular Formula
C₁₄H₁₂BrNO₂
Molecular Mass
306.15458
Exact Mass
305.00514063
Charge
0
InChI
InChI=1S/C14H12BrNO2/c1-18-13-5-3-12(4-6-13)16-9-10-8-11(15)2-7-14(10)17/h2-9,17H,1H3
InChIKey
TYBHINZUFBWUMY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/N=C/c1cc(Br)ccc1O
Isomeric Smiles
N(=C\c1c(ccc(c1)Br)O)/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.405628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1543217
LogD (pH = 7.4)
4.11442
Log P
4.1550226
Molar Refractivity
77.4545
Polarizability
28.32749
Polar Surface Area
41.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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