70638034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 20 17 17 16 8 7 6 6 6 6 1 1 1 1 2 3 1 3 4 5 5 6 7 7 8 9 10 10 10 9 11 15 7 11 8 8 10 9 11 12 13 14 1 1 1 1 1 2 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 3.6723 4.1739 5.8479 0 5.5691 3 4.7601 3.9511 4.2601 4.7601 5.2601 4.1401 4.7601 5.3801 1 3.9679 5.9679 3.9679 2.9839 2.2078 1.8988 1.62 2.2078 3.1588 0.62 3.1588 0.62 0 0.62 2.9839 8 8 8 8 8 5 5 7 8 9 7 11 8 9 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180622000461008000000000000000000000100000000000000000000000000000000001E0640400001880201C0040200020000008800015010008000000000000000000800402000000000000000000002000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H3BrClNOS.Ca.ClH/c1-7-4(8)2(5)3(6)9-7;;/h1H3;;1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RIFZETIMYZOOKY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.81999 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H4BrCaCl2NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.03 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(S1)Cl)Br.Cl.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(S1)Cl)Br.Cl.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.81999 11 0 0 0 0 0 0 0 3 -1