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1-Methoxymethyl-Beta-Carboline

PubChem CID: 5382686

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Compound Synonyms 1-methoxymethyl-beta-carboline, 1-(methoxymethyl)-9H-pyrido[3,4-b]indole, 55854-60-9, 1-Methoxymethyl-, A-carboline, NSC149848, 1-(methoxymethyl)-9H-pyrido(3,4-b)indole, SCHEMBL5053765, CHEMBL3400671, DTXSID00419310, HY-N11016, AKOS040734740, NSC-149848, DA-69559, CS-0638196
Topological Polar Surface Area 37.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 246.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031
Iupac Name 1-(methoxymethyl)-9H-pyrido[3,4-b]indole
Prediction Hob 1.0
Xlogp 2.0
Molecular Formula C13H12N2O
Prediction Swissadme 0.0
Inchi Key OELXEULZDKMFCS-UHFFFAOYSA-N
Fcsp3 0.1538461538461538
Logs -2.528
Rotatable Bond Count 2.0
Logd 2.474
Compound Name 1-Methoxymethyl-Beta-Carboline
Prediction Hob Swissadme 0.0
Exact Mass 212.095
Formal Charge 0.0
Monoisotopic Mass 212.095
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 212.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.8852124
Inchi InChI=1S/C13H12N2O/c1-16-8-12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,8H2,1H3
Smiles COCC1=NC=CC2=C1NC3=CC=CC=C23
Nring 3.0
Defined Bond Stereocenter Count 0.0