65853 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 7 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 10 13 12 14 5 6 9 7 8 25 7 17 18 8 19 20 21 22 23 24 10 11 12 16 26 15 14 27 28 29 30 16 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 4.626 4.626 2.866 2.866 2 3.732 2 3.732 2.866 3.732 2 3.732 5.5321 5.5321 2.866 2 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.866 1.4631 5.7411 6.1429 6.1429 5.7411 2.866 1.4631 0.758 2.8273 -0.2073 -2.2073 -0.7073 -0.7073 -1.7073 -1.7073 0.7927 1.2927 1.2927 2.2927 1.2718 2.3135 2.7927 2.2927 -0.1247 -0.815 -0.815 -0.1247 -1.5997 -2.2899 -2.2899 -1.5997 -2.8273 0.9827 0.6882 1.378 2.2074 2.8972 3.4127 2.6027 8 8 8 8 8 8 9 9 10 11 12 15 10 11 12 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000003C4880000000000000910000001E0010000000080CE1900630C683C004008000244240008208002122000888800FEC880F6622C4B19B97382AE6D019DAE807905003000000000200005000000000040000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVLHGCRWEHCIOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=C3C(=CC=C2)OCCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=C3C(=CC=C2)OCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.121177757 16 0 0 0 0 0 0 0 1 -1