Molecule

ID:32342

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrN₂O₂
Molecular Mass
341.24344
Exact Mass
340.07863992
Charge
0
InChI
InChI=1S/C15H21BrN2O2/c1-3-9-18(10-4-2)15(20)12-5-7-13(8-6-12)17-14(19)11-16/h5-8H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKey
XVROIBAFOXPFQX-UHFFFAOYSA-N
Canonic Smiles
CCCN(C(=O)c1ccc(cc1)NC(=O)CBr)CCC
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)N(CCC)CCC
Calculated Properties
JChem
Acid pKa
13.134301
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.990446
LogD (pH = 7.4)
2.9904475
Log P
2.9904485
Molar Refractivity
86.0747
Polarizability
31.789894
Polar Surface Area
49.41
Rotatable Bonds
7
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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