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Kealiinine A

PubChem CID: 9997944

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Compound Synonyms kealiinine A, 2-amino-6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo[f]benzimidazol-7-ol, 2-amino-6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo(f)benzimidazol-7-ol, CHEMBL488196, 700813-15-6
Topological Polar Surface Area 82.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 485.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-amino-6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo[f]benzimidazol-7-ol
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C20H19N3O3
Prediction Swissadme 0.0
Inchi Key LWHVSHIPEZJGGL-UHFFFAOYSA-N
Fcsp3 0.15
Logs -3.833
Rotatable Bond Count 3.0
Logd 3.123
Compound Name Kealiinine A
Prediction Hob Swissadme 0.0
Exact Mass 349.143
Formal Charge 0.0
Monoisotopic Mass 349.143
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 349.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -5.309987230769231
Inchi InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22)
Smiles CN1C2=C(C(=C3C=C(C(=CC3=C2)OC)O)C4=CC=C(C=C4)OC)N=C1N
Nring 4.0
Defined Bond Stereocenter Count 0.0