Tubastatin A hydrochloride

C20H22ClN3O2CAS 1310693-92-5371.87 g/mol

Open in Covalent MOL file
NNOHNOHHCl
AmideTertiary amine

Properties

Molecular formula
C20H22ClN3O2
Molar mass
371.87 g/mol
Exact mass
371.1401 Da
logP
3.22Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

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

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Identifiers

CAS number
1310693-92-5
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO.Cl
InChIKey
LJTSJTWIMOGKRJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N3O2.ClH/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25;/h2-9,25H,10-13H2,1H3,(H,21,24);1H

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Work with Tubastatin A hydrochloride

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.

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