Molecule

ID:20637

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrNO
Molecular Mass
314.17658
Exact Mass
313.01022601
Charge
0
InChI
InChI=1S/C16H12BrNO/c17-12-8-9-16(14(18)10-12)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,18H2
InChIKey
GLUAQMUZGOVTMO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cccc2c1cccc2
Isomeric Smiles
O(c1c2c(ccc1)cccc2)c1c(cc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
19.963783
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4024496
LogD (pH = 7.4)
4.4028316
Log P
4.4028363
Molar Refractivity
81.0722
Polarizability
31.946821
Polar Surface Area
35.25
Rotatable Bonds
2
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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