23510998 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 2 5 6 7 25 26 8 27 28 9 11 10 12 13 15 14 16 13 17 14 18 15 19 16 20 21 22 23 24 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 3.732 2.866 3.732 2.866 3.732 2.866 3.732 2.866 2.866 2 4.5981 3.732 2.866 2 4.5981 3.732 2.3291 1.4631 5.135 4.269 2.3291 1.4631 5.135 4.269 4.269 3.1951 2.3291 3.403 0.25 -0.25 4.25 -4.25 1.25 -1.25 3.25 -3.25 1.75 -1.75 1.75 -1.75 2.75 -2.75 2.75 -2.75 1.44 -1.44 1.44 -1.44 3.06 -3.06 3.06 -3.06 4.56 4.56 -4.56 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 10 11 12 9 11 10 12 13 15 14 16 13 14 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000306000000000000000014000001E0010040000080C81900030C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)peroxyaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)dioxyaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)peroxyaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)peroxyaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)peroxyaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(4-aminophenyl)peroxyphenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N2O2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLLFQCYHOALSRB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.089877630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)OOC2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)OOC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.089877630 16 0 0 0 0 0 0 0 1 -1