6421522 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 7 7 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 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 6 8 7 11 25 10 11 5 6 17 18 7 19 20 21 22 10 9 23 24 12 13 26 27 14 28 15 29 16 30 16 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 3.732 5.5686 7.0468 4.5981 4.5981 3.732 5.4641 2.866 2.866 6.3776 6.5468 3.732 2 3.732 2 2.866 4.8101 5.2087 4.386 3.9875 3.52 3.1215 2.654 2.2554 5.1079 6.5066 6.799 4.269 1.4631 4.269 1.4631 2.866 -0.4547 3.5398 2.8817 1.0453 2.0453 0.5453 2.5453 -0.9547 -1.9547 2.1386 3.7477 -2.4547 -2.4547 -3.4547 -3.4547 -3.9547 0.4627 1.153 2.6279 1.9376 1.1279 0.4376 -0.3721 -1.0623 3.9547 1.5321 4.3141 -2.1447 -2.1447 -3.7647 -3.7647 -4.5747 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 7 9 9 12 13 14 15 7 11 10 11 10 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073200000000000000000000000000000016000000030000000000000000001C000001E00100000000C08E19E063D9096C99400A0033467640002802DB112A009D980387888886E22C0B9189630002CD00348E827B0D0220E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-benzyloxypropyl)-1H-imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-phenylmethoxypropyl)-1H-imidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-phenylmethoxypropyl)-1<I>H</I>-imidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-phenylmethoxypropyl)-1H-imidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-phenylmethoxypropyl)-1H-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-benzoxypropyl)-1H-imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WNWALBVQAAIULR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COCCCC2=CN=CN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COCCCC2=CN=CN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.126263138 16 0 0 0 0 0 0 0 1 -1