70628778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 17 1 1 2 1 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 14 15 16 17 4.8059 1.403 1.403 0.5369 2.269 0.5369 2.269 1.403 2.269 0 2.8059 0 2.8059 1.403 2.579 2.8059 1.959 2.0785 3.62 2.62 2.12 2.12 1.12 1.12 0.62 4.12 2.43 2.43 0.81 0.81 0 3.5831 4.43 4.6569 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0602000000008000000000000000000000000000000300000000000000000010000001A000000000008048090023206800004008000204200000208002020000888000608880C262284311A80302024C01108A8078040000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H8O.Ca/c1-8-7-5-3-2-4-6-7;/h2-6H,1H3; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GHZXZECORSCZAU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.0201057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H8CaO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.0201057 9 0 0 0 0 0 0 0 2 -1