61135030 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 9 9 9 11 11 12 13 13 14 14 15 15 16 17 17 19 19 20 21 21 21 12 21 10 6 36 7 10 22 18 31 32 18 8 11 13 18 10 12 14 15 23 17 16 24 19 25 16 26 27 20 28 20 29 30 33 34 35 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 6 -1 3 18 5 8 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 7.7331 6.8671 2.5369 5.135 2.5369 3.403 5.135 4.269 6.001 6.001 6.001 6.8671 4.269 5.135 6.001 5.135 6.8671 3.403 5.135 6.001 8.5991 4.5981 6.538 3.732 4.5981 6.538 5.135 7.404 4.5981 6.001 2 2.5369 8.9091 9.136 8.2891 2.5369 1.25 -0.25 0.25 -0.25 -1.75 -0.25 -1.25 -1.75 1.25 0.25 -1.75 1.75 -2.75 1.75 -2.75 -3.25 2.75 -1.25 2.75 3.25 1.75 0.06 -1.44 -3.06 1.44 -3.06 -3.87 3.06 3.06 3.87 -1.44 -2.37 1.2131 2.06 2.2869 0.87 1 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 9 9 11 12 13 14 15 17 19 18 8 11 13 12 14 15 17 16 19 16 20 20 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 00000371C0733000000000000000000000000000000000000000306000000000000000014000001E00140800000C0C81980233C682D00400A80227727000820800252200088801266CD80C26B6C4F59B84316866F411C8E98798C8208E00000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[amino(hydroxyimino)methyl]phenyl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(<I>N</I>&apos;-hydroxycarbamimidoyl)phenyl]-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methoxy-N-[2-(N'-oxidanylcarbamimidoyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(aminocarbohydroximoyl)phenyl]-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15N3O3/c1-21-13-9-5-3-7-11(13)15(19)17-12-8-4-2-6-10(12)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 AAVOUWFFHMSGTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 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=C2C(=NO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=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