19985431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 20 15 8 8 8 8 7 6 6 1 1 1 1 1 1 1 2 4 -1 5 -1 2 2 2 2 3 7 7 7 8 8 8 9 9 3 4 5 6 8 9 14 15 9 10 11 12 13 1 1 1 2 1 1 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 2 3 4 2 3 3 6 4.5 5.5 4.6077 3.9174 5.3923 6.0826 6.62 5.69 -1.6345 -0.6345 -0.6345 -0.6345 -1.6345 0.3655 1.0976 0.2315 0.2315 0.8421 0.4436 -0.379 0.0195 1.0976 1.6345 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 0000037180423802000008000000000000000000000000000000000000000000000000000000001E00100020000000E180060000004001100040000000800000000000000000800000000200000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-aminoethyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-aminoethyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-aminoethyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-aminoethyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-azanylethyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2-aminoethyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H8NO4P.Ca/c3-1-2-7-8(4,5)6;/h1-3H2,(H2,4,5,6);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SYLKQIHLJRQWAY-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.9660355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H6CaNO4P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(COP(=O)([O-])[O-])N.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(COP(=O)([O-])[O-])N.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.9660355 9 0 0 0 0 0 0 0 2 -1