Molecule

ID:126686

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Br₃N₂O₂
Molecular Mass
485.00898
Exact Mass
481.88401379
Charge
0
InChI
InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20-3)12(11)19(21-4)14(8)17/h7H,5-6H2,1-4H3
InChIKey
KPTXBOJWIDAMOS-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cc(c2c1n(OC)c(c2CCN(C)C)Br)Br
Isomeric Smiles
CN(C)CCc1c2c(c(OC)c(Br)cc2Br)n(OC)c1Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5554382
LogD (pH = 7.4)
2.0259297
Log P
3.8566635
Molar Refractivity
97.2134
Polarizability
38.057064
Polar Surface Area
26.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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