Molecule

ID:72740

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClF₃N₄O₄
Molecular Mass
440.7604896
Exact Mass
440.04991722
Charge
0
InChI
InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
InChIKey
DYDCPNMLZGFQTM-UHFFFAOYSA-N
Canonic Smiles
OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
Isomeric Smiles
c1(c(c(c2c(c1)c(=O)c(cn2c1nc(c(cc1F)F)N)C(=O)O)Cl)N1CC(C1)O)F
Calculated Properties
JChem
Acid pKa
5.6177163
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.312576
LogD (pH = 7.4)
0.77694464
Log P
2.5586479
Molar Refractivity
101.3287
Polarizability
36.251423
Polar Surface Area
119.99
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
No Data Available
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Molecule Details
References
Bioactivity
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