Molecule

ID:54995

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂ClFN₄O
Molecular Mass
400.8769832
Exact Mass
400.14661724
Charge
0
InChI
InChI=1S/C21H21FN4O.ClH/c1-25-20-11-12-23-13-18(20)19(24-25)14-26(17-5-3-2-4-6-17)21(27)15-7-9-16(22)10-8-15;/h2-10,23H,11-14H2,1H3;1H
InChIKey
OCBMVHZMHMSBLS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
Isomeric Smiles
C1CNCc2c1n(nc2CN(C(=O)c1ccc(cc1)F)c1ccccc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.10152275
LogD (pH = 7.4)
1.6088365
Log P
2.5952406
Molar Refractivity
114.4631
Polarizability
38.828087
Polar Surface Area
50.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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