Molecule

ID:72849

General Information
Structure
Molecular Formula
C₂₁H₂₂F₂N₄O
Molecular Mass
384.4223864
Exact Mass
384.17616778
Charge
0
InChI
InChI=1S/C21H22F2N4O/c1-2-10-26(12-17-6-4-3-5-7-17)13-21(28,14-27-16-24-15-25-27)19-9-8-18(22)11-20(19)23/h2-9,11,15-16,28H,1,10,12-14H2
InChIKey
PNAAGRDZVKSGKR-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccccc1
Isomeric Smiles
c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccccc1)CC=C)O)F)F
Calculated Properties
JChem
Acid pKa
12.856511
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.73921716
LogD (pH = 7.4)
2.508553
Log P
3.4922645
Molar Refractivity
116.8274
Polarizability
39.478016
Polar Surface Area
54.18
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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