Molecule

ID:100169

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BClF₄N₅O
Molecular Mass
355.5273128
Exact Mass
355.09943109
Charge
0
InChI
InChI=1S/C11H15ClN5O.BF4/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
InChIKey
GBGVQFJZGHBZMC-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Clc1ccc2c(c1)n(nn2)OC(=[N+](C)C)N(C)C
Isomeric Smiles
n1(c2cc(ccc2nn1)Cl)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6410077
LogD (pH = 7.4)
-1.6410073
Log P
-1.6410073
Molar Refractivity
92.0318
Polarizability
27.700012
Polar Surface Area
46.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation