Molecule

ID:80345

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇Br₃N₂O
Molecular Mass
481.02028
Exact Mass
477.88909917
Charge
0
InChI
InChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(21)20-9-5-3-4-8-19-9/h3-5,8,10-11H,6-7H2,1-2H3,(H,19,20,21)
InChIKey
AYSYGAXXLZIKSF-UHFFFAOYSA-N
Canonic Smiles
O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)Nc1ccccn1
Isomeric Smiles
N(c1ncccc1)C(=O)C12C(C)(C)C(C1Br)(C(Br)Br)CC2
Calculated Properties
JChem
Acid pKa
11.954885
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.036937
LogD (pH = 7.4)
4.0509443
Log P
4.0511384
Molar Refractivity
94.733
Polarizability
36.13185
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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