67839480 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 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 17 17 18 10 13 33 14 5 9 10 6 7 8 19 20 21 22 23 24 25 26 27 11 12 14 13 15 17 28 16 16 18 29 30 18 31 32 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 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 2.8104 4.6313 2 4.4088 4.6313 4.8539 3.6564 5.6063 5.1906 3.4339 5.1906 6.0846 4.4088 3 6.0846 3.4339 6.9906 6.9906 4.2494 4.9918 5.4583 3.5184 3.052 3.7944 5.7442 6.2107 5.4683 6.0774 6.0774 3.0473 7.5264 7.5264 4.1768 -1.4062 2.375 0.2766 -0.8469 -1.8218 -2.7967 -2.0443 -1.5993 -0.2234 -0.6244 0.7766 -0.7581 1.4001 0.2766 1.3113 1.1776 -0.2442 0.7974 -2.9347 -3.4012 -2.6588 -1.4399 -2.1823 -2.6488 -2.2037 -1.4613 -0.9948 -1.378 1.9312 1.6623 -0.5563 1.1095 2.7967 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 9 10 11 11 12 13 14 15 17 9 10 11 12 14 13 15 17 16 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000000000000000000000000000000000000000300000000400000000010000001E00000800000C8C81980032C0830002008802A5525000820000212200088801806CC8082622C091B184700866C401C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-5-hydroxy-1-benzazepine-2,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-5-hydroxy-1-benzazepine-2,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>tert</I>-butyl-5-hydroxy-1-benzazepine-2,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-5-hydroxy-1-benzazepine-2,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-5-oxidanyl-1-benzazepine-2,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-5-hydroxy-1-benzazepine-2,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15NO3/c1-14(2,3)15-10-7-5-4-6-9(10)11(16)8-12(17)13(15)18/h4-8,16H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUNOGTDIDZUSSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C2=CC=CC=C2C(=CC(=O)C1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C2=CC=CC=C2C(=CC(=O)C1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.10519334 18 0 0 0 0 0 0 0 1 -1