Molecule

ID:62128

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O
Molecular Mass
297.19088
Exact Mass
296.05242517
Charge
0
InChI
InChI=1S/C13H17BrN2O/c1-10(17)16-4-2-3-11(9-16)5-12-6-13(14)8-15-7-12/h6-8,11H,2-5,9H2,1H3
InChIKey
HUGBMTGOEQPRBI-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)CC1CCCN(C1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CC(Cc2cc(Br)cnc2)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7596271
LogD (pH = 7.4)
1.7618275
Log P
1.7618556
Molar Refractivity
71.0348
Polarizability
27.423355
Polar Surface Area
33.2
Rotatable Bonds
2
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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