Molecule

ID:38309

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrN₂O₃
Molecular Mass
363.2059
Exact Mass
362.02660435
Charge
0
InChI
InChI=1S/C16H15BrN2O3/c1-16(2,3)22-15(21)19-9-12(14(20)6-7-18)11-5-4-10(17)8-13(11)19/h4-5,8-9H,6H2,1-3H3
InChIKey
ZKJALZBXEBITSV-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cn(c2c1ccc(c2)Br)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2ccc(cc12)Br)C(=O)CC#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.377733
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.341645
LogD (pH = 7.4)
3.3416407
Log P
3.3416452
Molar Refractivity
85.193
Polarizability
33.68619
Polar Surface Area
72.09
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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