196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 20 10 19 9 10 6 7 11 12 8 13 14 10 15 16 9 17 18 1 1 1 1 2 2 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 2.5369 8.5991 3.403 7.7331 6.001 5.135 6.8671 4.269 3.403 7.7331 6.3996 5.6025 4.7365 5.5335 6.4685 7.2656 4.6675 3.8705 9.136 2 0.25 -0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.06 -0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 114 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A000008000008008080000008000002000800009008000000000000000000010000000000120000000040000400000000018848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 adipic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 adipic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WNLRTRBMVRJNCN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.1412 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCC(=O)O)CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.057909 10 0 0 0 0 0 0 0 1 1