Molecule

ID:32420

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-16(2)13(18)7-6-10-4-3-5-11(8-10)15-12(17)9-14/h3-5,8H,6-7,9H2,1-2H3,(H,15,17)
InChIKey
XRHKPSFNDHEYGG-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)CCC(=O)N(C)C
Isomeric Smiles
C(=O)(N(C)C)CCc1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.623997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6565216
LogD (pH = 7.4)
1.6565214
Log P
1.6565217
Molar Refractivity
76.1819
Polarizability
28.351294
Polar Surface Area
49.41
Rotatable Bonds
5
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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