70680385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 9 18 6 8 11 6 7 8 9 10 12 13 14 15 11 16 17 1 1 2 1 2 1 1 2 1 2 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 5.269 0 3.5369 5.269 4.403 4.403 3.5369 5.269 5.269 3.5369 4.403 3 5.8059 5.481 5.8796 3 4.403 1 5.12 2.31 4.12 1.12 2.62 3.62 2.12 2.12 4.12 1.12 0.62 2.43 2.43 3.5374 4.2277 0.81 0 2.31 8 8 8 8 8 8 4 4 5 5 7 10 8 11 7 8 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371806220000410000000000000000000000000000000002C0000000000000000018000001E00400000014C04C19A043C8092081000A802B077440082802035022008D8213864F82820FAC09591842188608000C8C9D71801000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-(3-pyridyl)ethanone;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-(3-pyridinyl)ethanone;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-pyridin-3-ylethanone;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-pyridin-3-ylethanone;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-1-pyridin-3-yl-ethanone;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-(3-pyridyl)ethanone;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6BrNO.ClH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFMVAIBADRNRJD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.93995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H7BrClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.49 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CN=C1)C(=O)CBr.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CN=C1)C(=O)CBr.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 30 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.93995 11 0 0 0 0 0 0 0 2 -1