962 1 2 3 8 1 1 1 1 2 3 1 1 1 5 255 1 2 3 2.5369 3.0739 2 -0.155 0.155 0.155 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371000020000000000000000000000000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 water IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxidane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 water InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/H2O/h1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLYOFNOQVPJJNP-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 18.010564683 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 H2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 18.015 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 18.010564683 1 0 0 0 0 0 0 0 1 -1