Molecule

ID:132042

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇ClFN₃O₄
Molecular Mass
441.8394832
Exact Mass
441.08916194
Charge
0
InChI
InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
XYGVIBXOJOOCFR-BTJKTKAUSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F.OC(=O)/C=C\C(=O)O
Isomeric Smiles
Cc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4297755
LogD (pH = 7.4)
3.2779806
Log P
3.3348
Molar Refractivity
99.4297
Polarizability
33.933826
Polar Surface Area
30.18
Rotatable Bonds
3
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
References
Bioactivity
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