70548665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 20 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 14 14 14 15 15 16 16 16 13 32 13 5 9 13 17 7 8 10 11 12 10 18 11 19 20 21 22 23 24 14 15 25 26 27 16 28 29 30 31 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 9 13 17 3 1 12 6 14 15 16 28 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 5.2181 2.3521 3.2181 1.486 1.486 1.486 0.62 2.3521 0.62 0.62 2.3521 1.486 2.3521 2.3521 0.62 0.62 1.486 0.0831 2.889 0.93 0.0831 0.31 0.0831 2.889 2.042 2.889 2.662 0.0831 0 0.62 1.24 2.889 3.715 7.62 6.12 6.12 5.12 3.12 4.62 4.62 6.62 3.62 3.62 2.12 6.62 1.62 1.62 0.62 6.74 4.93 4.93 7.1569 6.93 6.0831 3.31 3.31 1.0831 1.31 2.1569 1.93 0.62 0 0.62 7.93 3 8 8 8 8 8 8 1 4 5 5 6 6 7 8 12 9 7 8 10 11 10 11 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 247 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000008000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O2.Ca/c1-4-9(2)11-5-7-12(8-6-11)10(3)13(14)15;/h4-8,10H,1-3H3,(H,14,15); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WOMGDNVXQLDDAW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.0776206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16CaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C1=CC=C(C=C1)C(C)C(=O)O.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C1=CC=C(C=C1)C(C)C(=O)O.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.0776206 16 1 0 1 1 0 1 0 2 -1