chempirical

Krn-633

C20H21ClN4O4CAS 286370-15-8416.86 g/mol

Open in Covalent MOL file
HNONHONNOOCl
Aryl halideEtherUrea

Properties

Molecular formula
C20H21ClN4O4
Molar mass
416.86 g/mol
Exact mass
416.1251 Da
logP
4.62Crippen estimate
Polar surface area
94.6 Ų
H-bond donors / acceptors
2 / 6
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
286370-15-8
SMILES
CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)Cl
InChIKey
VPBYZLCHOKSGRX-UHFFFAOYSA-N
InChI
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)

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Names and synonyms

1 names
  • Krn 633

Work with Krn-633

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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