71601 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 7 2 8 2 9 2 10 2 11 2 12 2 1 1 1 2 2 3 3 4 4 5 5 6 2 3 7 4 8 5 9 6 10 6 11 12 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 3.403 2.5369 4.269 2.5369 4.269 3.403 3.403 2 4.8059 2 4.8059 3.403 1 0.5 0.5 -0.5 -0.5 -1 1.62 0.81 0.81 -0.81 -0.81 -1.62 8 8 8 8 8 8 1 1 2 3 4 5 2 3 4 5 6 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15.5 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 00000371806000000000000000000000000000000000000000003000000000000000000100000018000000000008008010003000800000008000204200000200002000000888000000880820228011108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6-hexadeuteriobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHOVQNZJYSORNB-MZWXYZOWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.0846106671 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H] 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 84.0846106671 6 0 0 0 0 0 0 6 1 -1