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 4 5 5 6 6 7 7 8 2 3 4 9 5 6 10 5 7 11 6 7 12 8 13 8 14 8 15 16 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 2.4 3 2.4 3.4 3.4 1.5616 1.4272 3.2373 2.6373 2.7627 2.1627 3.9728 3.8384 -0.7 0.3 -0.7 -0.3 0.3 0.7 -0.3 0.7 -1.1384 0.5373 -1.2728 -0.8728 0.8728 1.2728 -0.5373 1.1384 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C070000000000000000000000000000060C000000000000000000000000000000000001800000000000D008000000000000000000000000000000000000000000000000000000000020000000000000000000000010080800E80000000000000008000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 cubane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 cubane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 cubane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 cubane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 cubane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 TXWRERCHRDBNLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.0626 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.14912 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C12C3C4C1C5C2C3C45 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C12C3C4C1C5C2C3C45 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.0626 8 0 0 0 0 0 0 0 1 1