29154 1 2 3 4 5 6 7 26 8 8 1 1 1 1 1 1 2 2 3 3 2 3 4 5 6 7 6 6 1 1 1 1 1 5 255 1 2 3 4 5 6 7 3.403 4.269 2.5369 4.8059 4.269 2 2.5369 -0.56 -0.06 -0.06 -0.37 0.56 -0.37 0.56 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371800030000000002000000000000000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/Fe.2H2O/h;2*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HDMKAUUMGFGBRJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 91.956065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 FeH4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 91.88 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 O.O.[Fe] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 O.O.[Fe] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 91.956065 3 0 0 0 0 0 0 0 3 -1