1678 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 7 6 6 6 1 1 1 1 1 3 -1 5 1 1 1 2 3 4 5 6 6 6 6 7 7 8 13 8 5 5 7 7 8 9 10 11 12 1 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 6.3301 5.4641 2 2.866 2.866 4.5981 3.732 5.4641 4.1996 4.9966 4.1306 3.3335 6.8671 -0.25 1.25 0.25 -1.25 -0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180423800000000000000000000000000000000000000000000000000000000000000001E00040800000800C18004000800104200090000900B000000000000002000010000000000080000000040000200000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-nitropropionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBLZUCOIBUDNBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.02185764 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H5NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.02185764 8 0 0 0 0 0 0 0 1 -1