Molecule

ID:129610

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrN₂O₂
Molecular Mass
326.20892
Exact Mass
325.05516483
Charge
0
InChI
InChI=1S/C14H18BrN2O2/c15-12-2-4-13(5-3-12)19-14(18)17-9-1-6-16(7-10-17)8-11-17/h2-5H,1,6-11H2
InChIKey
HUICKPCABILWIY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OC(=O)[N]12CCCN(CC1)CC2
Isomeric Smiles
C1CN2CC[N]1(CCC2)C(=O)Oc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
10.091221
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1923048
LogD (pH = 7.4)
-3.2579522
Log P
-4.067032
Molar Refractivity
101.1583
Polarizability
31.594933
Polar Surface Area
26.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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