Molecule

ID:36366

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄FN₃O₄
Molecular Mass
401.4313632
Exact Mass
401.17508448
Charge
0
InChI
InChI=1S/C21H24FN3O4/c1-29-19-8-6-18(7-9-19)25(15-21(27)28)14-20(26)24-12-10-23(11-13-24)17-4-2-16(22)3-5-17/h2-9H,10-15H2,1H3,(H,27,28)
InChIKey
UVHLJJKVTZROBH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1ccc(cc1)F)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(c2ccc(cc2)F)CC1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.1012926
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.9401547
LogD (pH = 7.4)
-0.7271692
Log P
2.1240997
Molar Refractivity
107.4996
Polarizability
40.16923
Polar Surface Area
73.32
Rotatable Bonds
7
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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