70687671 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 35 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 21 23 24 24 24 25 25 25 10 15 16 23 13 33 11 22 24 23 10 11 13 11 12 15 14 18 19 17 16 26 27 17 28 20 29 21 30 22 31 22 32 25 34 35 36 37 38 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 2 8.1301 4.6 6.3817 8.1301 12.4602 3.7282 7.2641 8.9961 7.2641 8.1301 9.8622 6.3701 6.3701 8.9961 5.4641 5.4641 10.7282 9.8622 11.5942 10.7282 11.5942 3.732 13.3263 2.868 6.3773 9.5331 4.9283 10.7282 9.3252 12.1311 10.7282 5.8484 13.0163 13.8632 13.6363 2.4712 3.2683 -1.2668 -1.7327 -1.7568 1.3019 1.2673 1.7673 -0.2602 -0.2327 -0.2327 -1.2327 0.2673 0.2673 0.302 -1.7673 -1.2327 -1.2535 -0.2119 -0.2327 1.2673 0.2673 1.7673 1.2673 -1.2602 1.2673 -1.7635 -2.3873 -1.5427 0.1002 -0.8527 1.5773 -0.0427 2.3873 1.6181 0.7304 0.9573 1.8043 -2.24 -2.2369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 8 9 9 10 12 12 13 14 16 18 19 20 21 10 15 10 11 13 11 15 14 18 19 17 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800001000000000000000000000000000000000306080000000000000814000001A00400800014C04A09802320E800006008802A0D208000208002420000888010608C82C273686351A827B60A5E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-hydroxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl] 2-bromoacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromoacetic acid [5-hydroxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-bromoacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-bromoacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-methoxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl] 2-bromanylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromoacetic acid [5-hydroxy-4-keto-3-(4-methoxyphenyl)chromen-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13BrO6/c1-23-11-4-2-10(3-5-11)13-9-24-15-7-12(25-16(21)8-19)6-14(20)17(15)18(13)22/h2-7,9,20H,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FHAUARLSCCQMAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.98955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13BrO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC(=O)CBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC(=O)CBr Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.98955 25 0 0 0 0 0 0 0 1 -1