11829632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 11 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 9 -1 8 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 3 4 6 5 7 8 12 9 13 10 14 11 15 9 16 17 11 18 19 1 2 1 2 1 1 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 18 19 2.0476 2.269 2.269 1.403 1.403 3.1629 3.1629 0.5369 0.5369 4.069 4.069 1.403 1.403 3.1558 3.1558 0 0 4.6047 4.6047 0 4.7019 3.7019 5.2019 3.2019 5.2366 3.1673 4.7019 3.7019 4.7227 3.6811 5.8219 2.5819 5.8566 2.5473 5.0119 3.3919 5.0348 3.369 8 8 8 8 8 8 2 2 3 6 7 10 3 6 7 10 11 11 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 197 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0700020000000000000000000000000000000000000204000000000000000800000001800000000000C008000000000000000008002204200000000002000000808000000080800000001000000000080000880020000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8.Na/c1-2-6-10-8-4-3-7-9(10)5-1;/h1-8H;/q-1;+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCVIXNVCXNGGBW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 151.05236954 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H8Na Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 151.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH-]1[CH]C=C2C=CC=CC2=C1.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH-]1[CH]C=C2C=CC=CC2=C1.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 151.05236954 11 0 0 0 0 0 0 0 2 -1