44233095 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 8 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 23 13 22 8 9 12 15 12 31 32 20 23 8 10 11 15 12 13 14 24 17 25 16 18 22 26 19 20 18 27 28 21 29 30 23 33 34 35 2 2 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 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 2 8.0622 4.5981 4.5981 2.866 2 6.3301 5.4641 3.732 6.3301 7.1962 3.732 2.866 7.1962 5.4641 2.866 8.0622 8.0622 3.732 2 3.732 7.1962 2.866 5.7932 7.1962 6.001 8.5991 8.5991 4.269 1.4631 2.866 2.3291 4.269 6.6592 2.866 0.69 -2.81 0.19 2.19 2.19 -2.31 0.19 0.69 0.69 -0.81 0.69 1.69 0.19 -1.31 1.69 -0.81 0.19 -0.81 -1.31 -1.31 -2.31 -2.31 -2.81 -1.12 1.31 2 0.5 -1.12 -1 -1 2.81 1.88 -2.62 -2.62 -3.43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 8 9 10 11 14 16 16 17 19 21 8 9 12 15 20 23 10 11 15 12 14 17 18 19 20 18 21 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C0CE19E063DB092481000A803BE77E40082802D37122008D821B874D88860FAC095B1942188608002C8C9E71889C09E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]benzaldehyde IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)benzaldehyde IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(5-amino-6-nicotinoyl-pyrazin-2-yl)benzaldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H12N4O2/c18-17-15(16(23)13-5-2-6-19-8-13)21-14(9-20-17)12-4-1-3-11(7-12)10-22/h1-10H,(H2,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VDOBLMVUXKCPCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.09602564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H12N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N)C=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N)C=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.09602564 23 0 0 0 0 0 0 0 1 -1