Molecule

ID:5874

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄F₂N₄O
Molecular Mass
386.4382664
Exact Mass
386.19181785
Charge
0
InChI
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKey
OQMVLDZJPRSNOG-NRFANRHFSA-N
Canonic Smiles
NCCC[C@]1(CC(=NN1C(=O)NCC)c1cc(F)ccc1F)c1ccccc1
Isomeric Smiles
c1(cc(c(cc1)F)C1=NN([C@@](C1)(c1ccccc1)CCCN)C(=O)NCC)F
Calculated Properties
JChem
Acid pKa
13.4580765
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.12182424
LogD (pH = 7.4)
0.7447268
Log P
3.1368132
Molar Refractivity
104.8078
Polarizability
39.686848
Polar Surface Area
70.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.58
LOG S
-4.59
Solubility (Water)
9.96e-03 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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