Molecule

ID:25855

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₂O₂
Molecular Mass
323.1851
Exact Mass
322.03168973
Charge
0
InChI
InChI=1S/C14H15BrN2O2/c1-9-14(15)10(2)17(16-9)7-12-6-11(8-18)4-5-13(12)19-3/h4-6,8H,7H2,1-3H3
InChIKey
IDSBMSXHJNHBEO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(c(c1C)Br)C)C=O
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7793818
LogD (pH = 7.4)
2.7800853
Log P
2.7800941
Molar Refractivity
89.9852
Polarizability
29.250961
Polar Surface Area
44.12
Rotatable Bonds
4
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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