1241 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 37 38 39 40 41 42 43 8 8 7 6 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 22 14 40 17 41 5 7 11 5 6 10 23 24 25 9 12 8 26 27 9 28 29 13 15 16 18 30 31 14 32 17 33 17 19 34 20 35 22 36 21 37 21 38 39 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 4 5 6 10 23 3 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 37 38 39 40 41 42 43 9.3547 9.3547 4.5 5.9088 4.9339 6.6906 4.9339 5.9088 6.6906 6.1313 3.5 7.5846 7.5846 8.4906 7.0869 5.3983 8.4906 3 7.3094 5.6208 6.5764 2 5.4704 4.9339 4.3294 4.3294 4.9339 5.6398 6.3936 3.6077 2.9174 7.5774 7.5774 7.5414 4.8058 3.31 7.9019 5.1663 6.7143 9.8929 9.3524 1.69 1.69 -0.1779 -2.2262 -1.2021 -0.0786 -0.3011 -0.7021 -2.103 -2.3255 -1.7021 0.8964 -1.2021 -0.1674 -2.2367 -0.6812 1.1911 1.5765 -1.7229 -2.0681 2.166 2.5514 2.8462 -2.0681 0.3598 0.3189 -0.1631 -2.241 -2.723 -2.8842 -2.7121 -0.5915 -0.99 0.4526 -2.8567 0.7694 1.3938 -2.605 2.3488 2.9732 3.4507 -0.4858 -2.8462 -1.5312 -2.605 3 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 9 10 10 12 13 14 15 16 19 20 10 9 12 13 15 16 14 17 17 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306000000580000000014000001E00000800000D04C198043006830002008002204200008200002020000888000E888809262282911384700124C01189980790D0F20EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QBUVZVXIRYFENV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.157228913 22 1 0 1 0 0 0 0 1 -1