15908 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 28 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 4 7 8 6 9 9 10 5 12 13 6 14 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 1 1 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 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 28 2.866 6.3301 8.0622 3.732 4.5981 5.4641 2 2.866 7.1962 8.9282 9.7942 4.1306 3.3335 4.1996 4.9966 5.8626 5.0656 2.31 1.4631 1.69 2.246 2.866 3.486 8.5297 9.3267 10.1042 10.3312 9.4842 0 0 1 0.5 0 0.5 0.5 -1 0.5 0.5 1 0.9749 0.9749 -0.4749 -0.4749 0.9749 0.9749 1.0369 0.81 -0.0369 -1 -1.62 -1 0.0251 0.0251 0.4631 1.31 1.5369 0 Compound Canonicalized 5 2021.10.14 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000000000000000000000000000000000000000000000000000000000000000001C00000000000800C100040300030000002000000024000000000000000000000800000000000040000400000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LMDZBCPBFSXMTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.142247555 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C=NCCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C=NCCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.142247555 11 0 0 0 0 0 0 0 1 -1