Molecule

ID:96011

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃BF₄N₂
Molecular Mass
390.2253328
Exact Mass
390.18904203
Charge
0
InChI
InChI=1S/C21H23N2.BF4/c1-2-12-22(11-1)19-15-20(23-13-3-4-14-23)18-10-6-8-16-7-5-9-17(19)21(16)18;2-1(3,4)5/h5-10,15H,1-4,11-14H2;/q+1;-1
InChIKey
ONTDAFCOWIKHCG-UHFFFAOYSA-N
Canonic Smiles
C1CCN(C1)C1=CC(=[N+]2CCCC2)c2c3c1cccc3ccc2.F[B-](F)(F)F
Isomeric Smiles
[N+]1(=C2c3c4c(cccc4ccc3)C(=C2)N2CCCC2)CCCC1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.0514941
LogD (pH = 7.4)
-0.44832665
Log P
-0.13707696
Molar Refractivity
109.0357
Polarizability
37.99065
Polar Surface Area
6.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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