Molecule

ID:72855

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁ClF₂N₄O
Molecular Mass
418.8674464
Exact Mass
418.13719543
Charge
0
InChI
InChI=1S/C21H21ClF2N4O/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
YOHMEQIQDMTLOA-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1ccc(cc1)Cl
Isomeric Smiles
c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)Cl)CC=C)O)F)F
Calculated Properties
JChem
Acid pKa
12.85642
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5142055
LogD (pH = 7.4)
3.2874405
Log P
4.096309
Molar Refractivity
121.6322
Polarizability
41.384686
Polar Surface Area
54.18
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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