389549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 8 18 19 7 26 27 7 8 9 6 7 10 8 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 28 18 29 30 31 32 2 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 4.9889 9.2619 4.9889 5.2619 3.732 3.732 4.6783 4.6783 6.2619 2.866 2.866 6.7619 6.7619 2 2 7.7619 7.7619 8.2619 9.7619 2.866 2.866 6.4519 6.4519 1.4631 1.4631 4.5749 5.5956 8.0719 8.0719 9.2249 10.0719 10.2988 -1.986 -0.2307 1.5245 -0.2307 0.2693 -0.7307 0.574 -1.0355 -0.2307 0.7693 -1.2307 -1.0968 0.6353 0.2693 -0.7307 -1.0968 0.6353 -0.2307 -1.0968 1.3893 -1.8507 -1.6337 1.1722 0.5793 -1.0407 1.986 1.6524 -1.6337 1.1722 -1.4068 -1.6337 -0.7868 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 9 9 10 11 12 13 14 16 17 6 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000100000000306000000000000040014000001E00100000000C0C8198023206804004008802A4524000820800242000088801060CC80C263284B51B80312064C01108A9C79CC8E08EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyphenyl)inden-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyphenyl)-1-indenone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyphenyl)inden-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyphenyl)inden-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-2-(4-methoxyphenyl)inden-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-methoxyphenyl)inden-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO2/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9H,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRRVQHAWHJWKLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.094628657 19 0 0 0 0 0 0 0 1 -1