646706 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 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 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 15 15 16 16 17 17 20 20 21 21 22 37 14 33 34 18 19 6 10 11 7 23 24 8 25 26 9 27 28 10 29 30 12 13 15 14 18 14 19 16 17 20 31 21 32 22 35 22 36 1 1 1 1 1 3 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 36 37 4.5981 2.866 4.5981 2 5.4641 6.358 7.2641 7.2641 6.358 5.4641 4.5981 4.5981 3.732 3.732 4.5981 5.4641 3.732 4.5981 2.866 5.4641 3.732 4.5981 5.9534 6.7517 7.4732 7.875 7.875 7.4732 6.7517 5.9534 6.001 3.1951 2.866 2.3291 6.001 3.1951 5.135 -3.845 2.155 4.155 -0.345 0.655 0.1203 0.6342 1.6758 2.1897 1.655 0.155 2.155 0.655 1.655 -0.845 -1.345 -1.345 3.155 0.155 -2.345 -2.345 -2.845 -0.3494 -0.3587 0.0505 0.7403 1.5697 2.2595 2.6687 2.6594 -1.035 -1.035 2.775 1.845 -2.655 -2.655 -4.155 8 8 8 8 8 8 8 8 8 8 8 8 5 5 10 11 12 13 15 15 16 17 20 21 10 11 12 13 14 14 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B20000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0C81980030C680400200900624424000A20000202000088800064C8808A62282919380700064C01108D80F90C0F00EE800024000120000D000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-8-(4-hydroxyphenyl)tetralin-5,7-dicarbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-8-(4-hydroxyphenyl)tetralin-5,7-dicarbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15N3O/c19-9-15-13-3-1-2-4-14(13)17(16(10-20)18(15)21)11-5-7-12(22)8-6-11/h5-8,22H,1-4,21H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QSNQOVVRCSWLNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.121512110 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(C(=C2C3=CC=C(C=C3)O)C#N)N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(C(=C2C3=CC=C(C=C3)O)C#N)N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.121512110 22 0 0 0 0 0 0 0 1 -1