10222 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 33 34 35 36 6 6 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 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 4 5 8 3 13 14 19 7 9 7 10 6 15 11 12 20 9 21 22 11 23 24 16 18 25 26 27 28 29 30 17 31 17 32 33 34 35 36 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 33 34 35 36 5.532 2.868 3.732 5.532 6.3981 7.2641 4.6381 4.6381 3.732 6.3981 7.2641 8.1741 2 2.8718 6.382 8.1821 7.28 9.0343 2.3322 4.6453 4.6453 3.1963 6.3981 7.801 2.3079 1.4619 1.6921 2.2518 2.8742 3.4918 5.8415 8.7203 7.2777 8.7181 9.5676 9.3505 0.2274 -1.2967 -0.7934 -0.7726 0.7274 0.2274 -1.3072 0.7621 0.2483 -1.2726 -0.7726 0.7343 -0.8001 -2.2967 1.769 1.7759 2.2967 0.2243 -1.6088 -1.9272 1.3821 0.5603 -1.8926 -1.0826 -0.2619 -0.4921 -1.3382 -2.2991 -2.9167 -2.2943 2.0727 2.0838 2.9167 -0.309 -0.0919 0.7576 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 3 3 4 4 5 5 6 6 8 10 12 15 16 4 5 8 7 9 7 10 6 15 11 12 9 11 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 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 00000371E07800000000000000000000000000000000000000003060C0000000000000C15400001800000000000D008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-isopropyl-1-methyl-phenanthrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-7-propan-2-ylphenanthrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-7-propan-2-ylphenanthrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-7-propan-2-ylphenanthrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-7-propan-2-yl-phenanthrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-isopropyl-1-methyl-phenanthrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NXLOLUFNDSBYTP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.140850574 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C 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 2021.10.14 234.140850574 18 0 0 0 0 0 0 0 1 -1