7947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 4 5 7 4 6 8 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 2 1 1 1 2 1 2 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 17 18 19 20 21 2.866 4.5981 3.732 3.732 2.866 4.5981 2 5.4641 3.732 3.732 2.3291 5.135 1.69 1.4631 2.31 5.1541 6.001 5.7741 4.352 3.732 3.112 -1 -1 0.5 -1.5 0 0 -1.5 -1.5 1.5 -2.12 0.31 0.31 -0.9631 -1.81 -2.0369 -2.0369 -1.81 -0.9631 1.5 2.12 1.5 8 8 8 8 8 8 1 1 2 2 3 3 4 5 4 6 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 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 00000371C0700000000000000000000000000000000000000000300000000000000000010000001800000000000C008018003200800000008002204200000200002000000088000000880820228011108020002080000888070080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mesitylene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trimethylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trimethylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trimethylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trimethylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mesitylene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AUHZEENZYGFFBQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.093900383 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1)C)C 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 2021.10.14 120.093900383 9 0 0 0 0 0 0 0 1 -1