70619248 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 20 8 8 8 6 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 3 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 5 7 18 30 18 6 8 9 12 10 11 14 19 15 20 16 21 17 22 23 24 25 16 17 18 15 28 29 26 27 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 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 6.538 3.135 4.001 2.269 2.269 1.403 3.135 2.269 0.5369 2.269 4.001 1.403 3.135 1.403 0.5369 2.269 4.001 3.135 2.8059 0 1.732 4.538 2.023 1.403 0.783 1.732 4.538 1.403 0 4.001 3.62 2.62 7.12 7.12 2.12 2.62 3.62 1.12 2.12 4.12 4.12 3.62 5.62 0.62 1.12 5.12 5.12 6.62 0.81 2.43 3.81 3.81 3.62 4.24 3.62 5.43 5.43 0 0.81 7.74 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 9 10 11 13 13 14 6 8 9 10 11 14 15 16 17 16 17 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000008000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000800004000000000100000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O3.Ca/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16;/h2-9H,1H3,(H,15,16); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFQAGYBYHXGXFL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.0412351 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12CaO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)O.[Ca] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)O.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.0412351 18 0 0 0 0 0 0 0 2 -1