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Bufotenin oxide

PubChem CID: 3083669

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Compound Synonyms Bufotenin oxide, Bufotenine oxide, UNII-7S41X3TSTI, 7S41X3TSTI, 1019-44-9, 1H-Indol-5-ol, 3-(2-(dimethylamino)ethyl)-, N-oxide, BUFOTENINE, N-OXIDE, DTXSID10144323, 1H-INDOL-5-OL, 3-(2-(DIMETHYLOXIDOAMINO)ETHYL)-, INDOL-5-OL, 3-(2-(DIMETHYLAMINO)ETHYL)-, N-OXIDE, CHEMBL1779175, DTXCID6066814, Q27268780
Topological Polar Surface Area 54.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 245.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
Prediction Hob 1.0
Xlogp 0.6
Molecular Formula C12H16N2O2
Prediction Swissadme 1.0
Inchi Key UADOMBGQYQPICP-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Logs 0.53
Rotatable Bond Count 3.0
Logd -0.776
Compound Name Bufotenin oxide
Prediction Hob Swissadme 1.0
Exact Mass 220.121
Formal Charge 0.0
Monoisotopic Mass 220.121
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 220.27
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.6272364
Inchi InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
Smiles C[N+](C)(CCC1=CNC2=C1C=C(C=C2)O)[O-]
Nring 2.0
Defined Bond Stereocenter Count 0.0