40813 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 8 8 8 7 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 1 1 1 2 -1 7 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 19 19 20 11 7 7 8 11 23 10 11 24 18 20 14 9 21 22 15 18 12 13 16 25 17 26 16 17 19 27 28 29 30 20 31 32 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 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 29 30 31 32 4.5981 2 3.732 3.732 2.866 3.732 2.866 4.5981 4.5981 2.866 3.732 3.732 2 2.866 5.4641 3.732 2 3.732 5.4641 4.5981 4.8101 5.2087 3.1951 2.3291 4.269 1.4631 6.001 4.269 1.4631 3.1951 6.001 4.5981 -0.25 -4.75 -4.75 1.25 -0.25 4.25 -4.25 1.75 2.75 -1.25 0.25 -1.75 -1.75 -3.25 3.25 -2.75 -2.75 3.25 4.25 4.75 1.1674 1.8577 1.56 0.06 -1.44 -1.44 2.94 -3.06 -3.06 2.94 4.56 5.37 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 10 10 12 13 14 14 15 19 18 20 15 18 12 13 16 17 16 17 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 337 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 00000371C073B0000000000000000000000000000000000000003C400000000000000001C000001E00140000000C08C11A043DC092D85000A9023467570082802031022028D8A038649A8820E2C0D191842008689602C8C8271000000C00008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(3-pyridylmethyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(3-pyridinylmethyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-nitrophenyl)-3-(3-pyridylmethyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLKZWXHKFXZIMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.09094026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.09094026 20 0 0 0 0 0 0 0 1 -1