7407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 2 3 4 7 9 5 10 6 11 8 12 8 13 14 15 16 17 18 19 1 2 1 1 2 1 1 2 1 2 1 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 2.866 2.866 2 3.732 2 3.732 3.732 2.866 2 1.4631 4.269 1.4631 4.269 4.042 4.269 3.422 2.866 2 1.4631 0.25 1.25 -0.25 -0.25 -1.25 -1.25 1.75 -1.75 1.75 0.06 0.06 -1.56 -1.56 1.2131 2.06 2.2869 -2.37 2.37 1.44 8 8 8 8 8 8 1 1 3 4 5 6 3 4 5 6 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0700000000000000000000000000000000000000000300000000000000000010000001800000000000C008018003200800000008002204200000200002000000888000000880820228011108020002080000888070080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropenylbenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylethenylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-1-en-2-ylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-1-en-2-ylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-1-en-2-ylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropenylbenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYLMUPLGERFSHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.078250319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.078250319 9 0 0 0 0 0 0 0 1 -1