60115848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 22 8 8 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 2 3 6 4 11 5 12 5 7 8 9 10 13 14 15 6 6 6 1 1 1 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 3.3987 4.2077 2.5896 3.8987 2.8987 3.3987 4.5051 3.8339 2.9635 2.2922 4.7973 2 3.3987 2.7787 4.0187 0.0406 0.6284 0.6284 1.5794 1.5794 -0.9594 1.7083 2.196 2.196 1.7083 0.4368 0.4368 -1.5794 -0.9594 -0.9594 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 10.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0403000000002000000000000000000000120000000000000000000000000000000001A00000800000000A080020200000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethylene glycol;titanium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethane-1,2-diol;titanium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethane-1,2-diol;titanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethane-1,2-diol;titanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethane-1,2-diol;titanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;ethylene glycol;titanium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H6O2.CH3.Ti/c3-1-2-4;;/h3-4H,1-2H2;1H3;/q;-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KVYCJIUXYPRWGW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 125.0081952 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C3H9O2Ti- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 124.97 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].C(CO)O.[Ti] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].C(CO)O.[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 125.0081952 6 0 0 0 0 0 0 0 3 -1