7809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 7 8 8 8 3 5 7 4 6 8 4 9 10 6 11 12 16 17 18 13 14 15 2 1 1 2 1 1 1 1 1 2 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 17 18 2.866 2.866 2 2 3.732 3.732 2.866 2.866 1.4631 1.4631 4.269 4.269 2.246 2.866 3.486 3.486 2.866 2.246 1 -1 0.5 -0.5 0.5 -0.5 2 -2 0.81 -0.81 0.81 -0.81 -2 -2.62 -2 2 2.62 2 8 8 8 8 8 8 1 1 2 2 3 5 3 5 4 6 4 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 48.4 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 00000371C0700000000000000000000000000000000000000000300000000000000000010000001800000000000C008018003200800000008002204200000200002000000888000000880820228011108020002080000888070080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 p-xylene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-xylene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-xylene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-dimethylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 p-xylene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 URLKBWYHVLBVBO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 106.07825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H10 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 106.165 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)C 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 2011.09.13 106.07825 8 0 0 0 0 0 0 0 1 1