33488 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 5 5 7 8 20 13 18 19 9 10 11 12 14 21 15 22 16 23 17 24 14 15 25 26 18 27 18 28 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 6.3301 2 3.732 2.866 2.866 6.3301 2.866 3.732 2 3.732 3.732 4.5981 2.866 2 3.732 4.5981 5.4641 5.4641 6.3301 2.3291 1.4631 4.269 3.1951 4.5981 1.4631 4.269 4.5981 6.001 4.25 -4.25 -4.25 0.25 -3.75 2.25 -0.75 0.75 -1.25 -1.25 1.75 0.25 -2.75 -2.25 -2.25 2.25 0.75 1.75 3.25 0.56 -0.94 -0.94 2.06 -0.37 -2.56 -2.56 2.87 0.44 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 13 13 16 17 9 10 11 12 14 15 16 17 14 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000400000000000000000000000000000000000306000000000000000014000001C0414000000080881100030C082D04000A5002442470082000021020028880000648A082062C09191842008609000C8C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isothiocyanato-N-(4-nitrophenyl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isothiocyanato-N-(4-nitrophenyl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isothiocyanato-<I>N</I>-(4-nitrophenyl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isothiocyanato-N-(4-nitrophenyl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isothiocyanato-N-(4-nitrophenyl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-isothiocyanatophenyl)-(4-nitrophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DKVNAGXPRSYHLB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.04154771 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.04154771 19 0 0 0 0 0 0 0 1 -1