Molecule

ID:69367

General Information
Structure
Molecular Formula
C₂₁H₂₅ClFN₃O₃
Molecular Mass
421.8929032
Exact Mass
421.15684758
Charge
0
InChI
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
InChIKey
YPELFRMCRYSPKZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(N)c(cc1C(=O)NCC1OCCN(C1)Cc1ccc(cc1)F)Cl
Isomeric Smiles
C(=O)(c1c(cc(c(c1)Cl)N)OCC)NCC1CN(CCO1)Cc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.464057
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.080962
LogD (pH = 7.4)
2.7293458
Log P
2.7489038
Molar Refractivity
112.3429
Polarizability
42.373
Polar Surface Area
76.82
Rotatable Bonds
7
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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