chempirical

3H-Pyrido[3,4-B]indole, 4,9-dihydro-7-methoxy-1-methyl-, hydrochloride, hydrate (1:1:2)

C13H19ClN2O3CAS 6027-98-1286.76 g/mol

Open in Covalent MOL file
ONHNHClH2OH2O
EtherImine

Properties

Molecular formula
C13H19ClN2O3
Molar mass
286.76 g/mol
Exact mass
286.1084 Da
logP
1.31Crippen estimate
Polar surface area
100.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
6027-98-1
SMILES
COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey
LCEKUHFBUFUSSY-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2

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Names and synonyms

1 names
  • 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-, monohydrochloride, dihydrate

Work with 3H-Pyrido[3,4-B]indole, 4,9-dihydro-7-methoxy-1-methyl-, hydrochloride, hydrate (1:1:2)

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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