23714994 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 11 8 8 8 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 3 -1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 3 8 30 17 17 6 7 18 19 9 20 21 11 22 23 10 11 24 10 12 13 14 15 25 16 26 17 27 16 28 29 7 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 8 2 10 11 24 3 1 11 7 8 14 27 17 2 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 2.7203 4.434 2.3549 3.9672 3.2366 4.2115 2.8027 4.2115 4.9933 4.9933 3.2366 5.8873 5.8873 2.6131 6.7933 6.7933 2.9784 2.6321 3.2366 3.9425 4.6962 2.318 2.318 4.7967 5.8801 5.8801 2 7.3291 7.3291 5.0265 2.7249 0.497 1.7941 1.1613 -2.5024 -2.7249 -1.6014 -0.478 -2.1014 -1.1014 -0.7005 -2.6361 -0.5668 0.0814 -2.1223 -1.0806 1.0122 -2.6404 -3.1224 -3.2835 -3.1115 -1.2149 -1.988 -0.2732 -3.2561 0.0532 -0.0111 -2.4343 -0.7686 0.6797 3 8 8 8 8 8 8 8 9 9 10 12 13 15 2 10 12 13 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 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 1 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 00000371C0703020000000000000000000000000000000000000300000000600000000010000001A00000800000C14A09802300880000200880220D208000200002000000888000008C808362280111080700024C00108990780C0E00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>Z</I>)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2Z)-2-(5-oxidanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzocyclohepten-6-ylidene)acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1/b10-8-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BTWDZCORIHHOPO-DQMXGCRQSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.07623855 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13NaO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC=CC=C2C(/C(=C\C(=O)[O-])/C1)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.07623855 17 1 0 1 1 1 0 0 2 -1