62697 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 2 3 7 4 13 5 14 6 15 6 16 17 8 18 19 20 10 11 21 12 22 23 24 25 26 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 1.836 0.9699 2.702 0.9699 2.702 1.836 1.836 2.702 2.269 1.403 3.135 0.5369 0.433 3.2389 0.433 3.2389 1.836 1.299 3.2389 2.702 2.269 1.403 3.135 3.672 0.5369 0 6.36 5.86 5.86 4.86 4.86 4.36 7.36 7.86 1.12 0.62 0.62 1.12 6.17 6.17 4.55 4.55 3.74 7.67 7.55 8.48 1.74 0 0 0.93 1.74 0.81 8 8 8 8 8 8 1 1 2 3 4 5 2 3 4 5 6 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0700000000000000000000000000000000000000000300000000000000000010000001800000000000C008018003000800000008002204200000200002000000888000000880820228011108020002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;styrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;styrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;styrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;styrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;ethenylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 buta-1,3-diene;styrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTAZNLWOLGHBHU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC=C.C=CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC=C.C=CC1=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 2021.10.14 158.109550447 12 0 0 0 0 0 0 0 2 1