168235 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 8 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 11 11 23 24 4 5 9 6 14 7 15 8 16 8 17 18 10 19 20 21 12 13 22 25 26 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 1.403 0.5369 1.836 0.9699 2.702 0.9699 2.702 1.836 1.836 2.702 1.403 2.269 3.135 0.433 3.2389 0.433 3.2389 1.836 1.299 3.2389 2.702 2.269 0 0.5369 3.135 3.672 0 1.5 6.74 6.24 6.24 5.24 5.24 4.74 7.74 8.24 1 1.5 1 6.55 6.55 4.93 4.93 4.12 8.05 7.93 8.86 2.12 1.19 2.12 0.38 1.31 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C008198003000804000008802215210008200002000000888000000C80820228011108020002090000888870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enamide;styrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propenamide;styrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enamide;styrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enamide;styrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethenylbenzene;prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylamide;styrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8.C3H5NO/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H2,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KMNONFBDPKFXOA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC1=CC=CC=C1.C=CC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC1=CC=CC=C1.C=CC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 13 0 0 0 0 0 0 0 2 -1