chempirical

Mycro3

C24H17ClF2N6O4CAS 944547-46-0526.88 g/mol

Open in Covalent MOL file
OONNNHONNNOFFCl
Alkyl halideAmideEster

Properties

Molecular formula
C24H17ClF2N6O4
Molar mass
526.88 g/mol
Exact mass
526.0968 Da
logP
4.89Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
944547-46-0
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)Cl
InChIKey
YPPNLSKYXDXQGD-UHFFFAOYSA-N
InChI
InChI=1S/C24H17ClF2N6O4/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)

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Work with Mycro3

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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