Molecule

ID:129287

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆FN₅O₂
Molecular Mass
411.4725432
Exact Mass
411.20705332
Charge
0
InChI
InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
InChIKey
YKKLHEHNUYCLQQ-UHFFFAOYSA-N
Canonic Smiles
CCCN(Cc1cnc(o1)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F)CCC
Isomeric Smiles
CCCN(Cc1cnc(c2c3CN(C(=O)c4c(ccc(F)c4)n3cn2)C)o1)CCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6898026
LogD (pH = 7.4)
-0.039847393
Log P
1.7901
Molar Refractivity
133.9311
Polarizability
43.549862
Polar Surface Area
67.4
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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