69784056 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 8 7 7 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 12 5 12 26 17 18 6 7 8 9 10 13 14 9 22 10 23 24 25 12 15 16 17 27 18 28 19 29 20 30 31 32 21 33 21 34 35 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 4.5981 2.866 2.866 2.866 2.866 2.866 2 3.732 2 3.732 3.732 3.732 3.732 2 4.5981 2.866 3.732 2 4.5981 2.866 3.732 1.4631 4.269 1.4631 4.269 2.3291 4.269 1.4631 5.135 2.3291 4.269 1.4631 5.135 2.3291 3.732 1.25 1.25 -4.75 -1.75 0.25 -2.75 -1.25 -1.25 -0.25 -0.25 2.75 1.75 -3.25 -3.25 3.25 3.25 -4.25 -4.25 4.25 4.25 4.75 -1.56 -1.56 0.06 0.06 1.56 -2.94 -2.94 2.94 2.94 -4.56 -4.56 4.56 4.56 5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 8 11 11 13 14 15 16 19 20 17 18 7 8 9 10 13 14 9 10 15 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 324 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19A043CC092C81000A8023577540082802035022008D8213864D8082072C09591842108609400C8C9871888C08E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(4-pyridyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-pyridin-4-ylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-pyridin-4-ylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-pyridin-4-ylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-pyridin-4-ylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(4-pyridyl)phenyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H14N2O/c21-18(16-4-2-1-3-5-16)20-17-8-6-14(7-9-17)15-10-12-19-13-11-15/h1-13H,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PEVISGRTHOSLAX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.110613074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H14N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.110613074 21 0 0 0 0 0 0 0 1 -1