1549101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 11 22 23 24 10 25 26 27 8 9 14 15 10 16 17 11 18 19 13 21 12 20 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 13 8 21 2 1 11 5 9 12 20 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 22 23 24 25 26 27 2 3.732 2.866 4.5981 3.732 6.3301 4.5981 5.4641 4.5981 5.4641 3.732 2.866 4.5981 4.386 3.9875 5.6762 6.0747 4.8101 5.2087 4.269 5.4641 3.732 3.112 4.352 6.8671 6.6401 6.0201 -1.44 1.56 0.06 3.06 -2.44 2.06 0.06 0.56 -0.94 1.56 -1.44 -0.94 2.06 0.6426 -0.0477 -0.0226 0.6677 -1.5226 -0.8323 -1.75 2.18 -3.06 -2.44 -2.44 2.37 1.5231 2.5969 6 6 10 11 6 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 164 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0633800000000000000000000000000000000000000000000000000000000000000001E00100000000828C1800400080040000008000090080000000000000000008180000002001200800000000004100000000198C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,6S)-2,6-bis(azaniumyl)heptanedioate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,6S)-2,6-diammonioheptanedioate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,6S)-2,6-bis(azaniumyl)heptanedioate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,6S)-2,6-bis(azaniumyl)heptanedioate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,6S)-2,6-diammoniopimelate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GMKMEZVLHJARHF-SYDPRGILSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -4.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.095357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.19706 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C[C@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 136 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.095357 13 2 2 0 0 0 0 0 1 1