Molecule

ID:129483

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈ClF₂N₃O₃
Molecular Mass
409.8143264
Exact Mass
409.10047557
Charge
0
InChI
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
InChIKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
Canonic Smiles
F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)N)c(c2)F
Isomeric Smiles
F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2cc(F)c(c(Cl)c12)N1C[C@@H](N)C2(CC2)C1
Calculated Properties
JChem
Acid pKa
5.699729
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.46243346
LogD (pH = 7.4)
-0.1614805
Log P
-0.16889024
Molar Refractivity
99.0881
Polarizability
36.969666
Polar Surface Area
86.87
Rotatable Bonds
3
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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