Molecule

ID:72852

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁F₃N₄O
Molecular Mass
402.4128496
Exact Mass
402.16674597
Charge
0
InChI
InChI=1S/C21H21F3N4O/c1-2-9-27(11-16-3-5-17(22)6-4-16)12-21(29,13-28-15-25-14-26-28)19-8-7-18(23)10-20(19)24/h2-8,10,14-15,29H,1,9,11-13H2
InChIKey
DYIUIAJZZHPMBD-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccc(cc1)F
Isomeric Smiles
c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)F)CC=C)O)F)F
Calculated Properties
JChem
Acid pKa
12.856394
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1225351
LogD (pH = 7.4)
2.891411
Log P
3.6349664
Molar Refractivity
117.0438
Polarizability
39.20206
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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