4101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 7 9 10 6 8 10 5 8 9 5 6 7 21 22 19 20 17 18 15 16 13 14 11 12 1 1 1 1 1 1 1 1 1 1 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 22 2.9819 3.673 2.8368 4.5092 3.673 4.5092 3.8876 2.8368 2 2.9819 2.6383 2.3885 1.5188 1.8068 2.6247 2.2262 3.5782 4.4127 5.1198 4.7212 3.303 4.043 -0.7033 1.1801 -0.2682 -0.2682 -0.571 0.6973 -1.1801 0.6973 -0.751 0.342 0.858 0.1625 -0.3601 -1.3401 1.2799 0.5897 -1.7174 -1.5097 0.5897 1.2799 -1.0685 -1.0685 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 84.8 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 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 00000371C06380000000000000000000000000000000000000002C58B16000000000000000000014000000000000000000040100030000000000000000000000000000000000000800008000000000000000000800000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VKYKSIONXSXAKP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.106196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12N4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.18628 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1N2CN3CN1CN(C2)C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1N2CN3CN1CN(C2)C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 13 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.106196 10 0 0 0 0 0 0 0 1 1