Molecule

ID:40611

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BrN₂O₂
Molecular Mass
377.27554
Exact Mass
376.07863992
Charge
0
InChI
InChI=1S/C18H21BrN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
InChIKey
HVSRIJCRJQQFJQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)Br)C1=CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
16.143023
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1180797
LogD (pH = 7.4)
4.1180797
Log P
4.1180797
Molar Refractivity
95.8794
Polarizability
37.631207
Polar Surface Area
45.33
Rotatable Bonds
3
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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