70618967 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 8 8 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 2 2 3 3 3 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 4 29 6 31 4 5 8 7 6 18 9 9 19 20 21 22 23 11 12 16 13 24 14 25 15 26 15 27 28 17 30 32 33 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 2.269 2.269 1.403 2.269 1.403 2.269 3.135 0.5369 3.135 1.836 2.702 0.9699 2.702 0.9699 1.836 1.836 2.702 0.866 3.672 0.8469 0 0.2269 3.672 3.2389 0.433 3.2389 0.433 1.836 2.8059 1.299 2.8059 3.2389 2.702 4.31 0.31 2.81 3.31 1.81 1.31 2.81 3.31 1.81 9.24 8.74 8.74 7.74 7.74 7.24 10.24 10.74 1.5 3.12 3.8469 3.62 2.7731 1.5 9.05 9.05 7.43 7.43 6.62 4.62 10.55 0 10.43 11.36 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 7 10 10 11 12 13 14 4 5 7 6 9 9 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 161 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 2 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 00000371E0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0300E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbenzene-1,4-diol;styrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbenzene-1,4-diol;styrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbenzene-1,4-diol;styrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbenzene-1,4-diol;styrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethenylbenzene;2-methylbenzene-1,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylhydroquinone;styrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8.C7H8O2/c1-2-8-6-4-3-5-7-8;1-5-4-6(8)2-3-7(5)9/h2-7H,1H2;2-4,8-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LTYWHJILQKWMFS-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)O)O.C=CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC(=C1)O)O.C=CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.115029749 17 0 0 0 0 0 0 0 2 -1