Molecule

ID:113096

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrN₂O
Molecular Mass
317.18052
Exact Mass
316.02112505
Charge
0
InChI
InChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKey
OHKBVRBTRGJEMT-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(c2c(N1)ccc(c2)Br)c1ccccc1
Isomeric Smiles
c12C(NCC(=O)Nc1ccc(c2)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.972201
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.259754
LogD (pH = 7.4)
2.9980428
Log P
3.0236268
Molar Refractivity
79.5155
Polarizability
30.14331
Polar Surface Area
41.13
Rotatable Bonds
1
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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