Molecule

ID:5153

General Information
Structure
Molecular Formula
C₂₂H₃₁BF₂N₂O₂
Molecular Mass
404.3015464
Exact Mass
404.24466508
Charge
0
InChI
InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
InChIKey
JNKJCLYKBRBEKW-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(CCCCC(=O)O)C=CC1=C2
Isomeric Smiles
C1=C2[N+](=C(CCCCC(=O)O)C=C2)[B-](n2c1ccc2CCCCCCCC)(F)F
Calculated Properties
JChem
Acid pKa
4.5266533
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1451026
LogD (pH = 7.4)
1.1775825
Log P
0.5590258
Molar Refractivity
115.1532
Polarizability
42.489162
Polar Surface Area
45.24
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.88
LOG S
-5.77
Solubility (Water)
6.89e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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