Molecule

ID:1214

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈F₃N₃O₃
Molecular Mass
417.3811296
Exact Mass
417.13002611
Charge
0
InChI
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)
InChIKey
QKDHBVNJCZBTMR-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F
Isomeric Smiles
Fc1c(N2CC(NCC2)C)cc2n(cc(c(=O)c2c1)C(=O)O)c1c(F)cc(F)cc1
Calculated Properties
JChem
Acid pKa
5.6024737
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.82024103
LogD (pH = 7.4)
1.0817627
Log P
1.0832037
Molar Refractivity
104.5341
Polarizability
38.341084
Polar Surface Area
72.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-4.46
Solubility (Water)
1.44e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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