59883502 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 39 8 7 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 17 17 17 18 19 20 20 21 22 22 22 12 3 8 16 32 19 38 39 6 7 8 9 10 11 14 12 13 23 15 24 13 25 15 26 27 28 29 30 18 20 18 19 22 31 21 21 33 34 35 36 37 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 -1 3 8 5 12 3 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 39 2.866 4.5981 3.732 3.732 5.4641 5.4641 6.358 4.5981 6.358 4.5981 7.2641 3.732 7.2641 6.3465 3.732 3.732 2.866 2.866 3.732 4.5981 4.5981 2 6.3509 4.5981 7.7998 7.7998 5.7265 6.3393 6.9664 3.1951 2.3291 3.1951 5.135 5.135 1.69 1.4631 2.31 4.269 3.1951 1.8877 0.8877 0.3877 -3.6123 2.3877 3.3877 1.853 1.8877 3.9223 3.8877 2.3668 2.3877 3.4085 0.8531 3.3877 -0.6123 -2.1123 -1.1123 -2.6123 -1.1123 -2.1123 -2.6123 4.5423 4.5077 2.0548 3.7206 0.8602 0.2331 0.8459 3.6977 -0.8023 0.6977 -0.8023 -2.4223 -2.0754 -2.9223 -3.1493 -3.9223 -3.9223 1 8 8 8 8 8 8 8 8 8 8 8 8 2 5 5 6 7 9 11 16 16 17 17 19 20 8 6 7 9 11 13 13 18 20 18 19 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002002001888012064D808203280959180200060980008C9871888C08E80008240001200000001048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-amino-3-methyl-phenyl)hydrazono]-8-methyl-naphthalen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-amino-3-methylphenyl)hydrazinylidene]-8-methyl-2-naphthalenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-amino-3-methylphenyl)hydrazinylidene]-8-methylnaphthalen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-amino-3-methylphenyl)hydrazinylidene]-8-methylnaphthalen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-azanyl-3-methyl-phenyl)hydrazinylidene]-8-methyl-naphthalen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-amino-3-methyl-phenyl)hydrazono]-8-methyl-naphthalen-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N3O/c1-11-4-3-5-13-6-9-16(22)18(17(11)13)21-20-14-7-8-15(19)12(2)10-14/h3-10,20H,19H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HGBYEIJNVKVQOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C(=CC=C1)C=CC(=O)C2=NNC3=CC(=C(C=C3)N)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C(=CC=C1)C=CC(=O)C2=NNC3=CC(=C(C=C3)N)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 22 0 0 0 1 0 1 0 1 -1