Molecule

ID:136252

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₃BF₄N₂
Molecular Mass
544.4331328
Exact Mass
544.26729235
Charge
0
InChI
InChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1
InChIKey
RKLHUHRTFDXZEQ-ZNOPIPGTSA-N
Canonic Smiles
c1ccc(cc1)[C@H]1CC[C@@H](N1/C=[N+]/1\[C@H](CC[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
Isomeric Smiles
[B-](F)(F)(F)F.c1ccc(cc1)[C@H]1CC[C@@H](N1/C=[N+]/1\[C@H](CC[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.186192
LogD (pH = 7.4)
4.186192
Log P
4.186192
Molar Refractivity
155.4454
Polarizability
56.51556
Polar Surface Area
6.25
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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