Molecule

ID:95993

General Information
Structure
Molecular Formula
C₁₅H₁₁BBrClF₄N₄
Molecular Mass
449.4362528
Exact Mass
447.98847933
Charge
0
InChI
InChI=1S/C15H11BrClN4.BF4/c16-14-9-20-15(13-4-2-1-3-12(13)14)21(19-18-20)11-7-5-10(17)6-8-11;2-1(3,4)5/h1-9,18-19H;/q+1;-1
InChIKey
AYTGUUQLCNUZQB-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Clc1ccc(cc1)N1NN[n+]2c1c1ccccc1c(c2)Br
Isomeric Smiles
[n+]12c(c3ccccc3c(c1)Br)N(c1ccc(cc1)Cl)NN2.[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
16.112312
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5203601
LogD (pH = 7.4)
1.5213614
Log P
1.5216258
Molar Refractivity
119.7369
Polarizability
34.316692
Polar Surface Area
31.18
Rotatable Bonds
1
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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