136090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 2 3 5 9 4 6 10 4 7 11 8 14 6 7 12 8 13 8 16 15 1 1 1 1 1 1 1 1 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 16 2 2 3 3 2.4 2.4 3.4 3.4 1.5616 1.4272 3.2373 1.8272 2.1627 3.5728 3.8384 3.9728 -0.7 0.3 -0.7 0.3 -0.3 0.7 -0.3 0.7 -1.1384 0.5373 -1.2728 -0.0627 1.2728 0.0627 1.1384 -0.5373 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C070000000000000000000000000000060C000000000000000000000000000000000001800000000000D008000000000000000000000000000000000000000000000000000000000020000000000000000000000010080800E80000000000000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cubane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TXWRERCHRDBNLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.062600255 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3C4C1C5C2C3C45 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3C4C1C5C2C3C45 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.062600255 8 0 0 0 0 0 0 0 1 -1