chempirical

Rsl3

C23H23ClN2O5CAS 1219810-16-8442.90 g/mol

Open in Covalent MOL file
OONOClOONH
Alkyl halideAmideEsterSecondary amine

Properties

Molecular formula
C23H23ClN2O5
Molar mass
442.90 g/mol
Exact mass
442.1295 Da
logP
3.10Crippen estimate
Polar surface area
84.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1219810-16-8
SMILES
COC(=O)[C@H]1CC2C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
InChIKey
CKRZDIUOUCGSBK-YBKKDXPLSA-N
InChI
InChI=1S/C23H23ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,16,18,20-21,25H,11-12H2,1-2H3/t16?,18-,20?,21+/m1/s1

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Work with Rsl3

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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