61133839 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 8 8 8 7 7 7 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 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 17 17 18 18 19 21 21 21 12 21 11 6 36 7 11 23 20 34 35 20 9 13 11 12 14 10 22 15 20 17 16 24 18 25 16 26 27 19 28 19 29 30 31 32 33 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 6 -1 3 20 5 10 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 2.866 5.4641 5.4641 4.5981 7.1962 5.4641 5.4641 3.732 5.4641 6.3301 4.5981 2.866 6.3301 3.732 7.1962 7.1962 2 2.866 2 6.3301 2 4.9272 4.0611 6.3301 4.269 7.7331 7.7331 1.4631 2.866 1.4631 2.31 1.4631 1.69 7.1962 7.7331 4.9272 -0.905 -2.405 3.595 -0.905 2.595 2.595 -0.405 -2.405 0.595 1.095 -1.905 -1.905 -0.905 -3.405 0.595 -0.405 -2.405 -3.905 -3.405 2.095 -0.405 0.905 -0.595 -1.525 -3.715 0.905 -0.715 -2.095 -4.525 -3.715 0.1319 -0.095 -0.9419 3.215 2.285 3.905 1 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 8 9 10 12 13 14 15 17 18 20 9 13 12 14 10 15 17 16 18 16 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000000000000000000000000000000000306000000000000000014000001E00140800000C0C81980233C682D00400A80227727000820800252200088801266CD80C26B6C4B59B84316866F411C8E98798C8208E00000040000800000000008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[amino(hydroxyimino)methyl]phenyl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(<I>N</I>&apos;-hydroxycarbamimidoyl)phenyl]-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxy-N-[3-(N'-oxidanylcarbamimidoyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(aminocarbohydroximoyl)phenyl]-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15N3O3/c1-21-13-8-3-2-7-12(13)15(19)17-11-6-4-5-10(9-11)14(16)18-20/h2-9,20H,1H3,(H2,16,18)(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QISBMFDZDRAISW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.11134135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C(=NO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C(=NO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.11134135 21 0 0 0 1 0 1 0 1 -1