67607275 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 13 14 14 15 16 17 2 10 12 11 15 8 12 13 15 11 17 14 26 27 16 17 9 10 14 18 19 20 13 21 16 22 23 24 25 28 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 4.9889 4.6783 4.9917 4.6783 2.866 7.4595 2 5.9422 6.7523 5.9405 3.732 4.4026 3.732 6.6495 5.2619 2.866 2 7.0231 7.3486 6.4415 3.7826 6.3787 6.0532 5.8819 2.866 7.3958 8.0255 1.4631 -0.6682 -1.6187 0.9499 -3.2281 -1.4234 2.8067 -2.9234 0.6392 1.2256 -0.3608 -1.9234 0.1419 -2.9234 2.2203 -2.4234 -3.4234 -1.9234 0.6679 1.3955 -0.7261 0.143 2.778 2.0504 -2.4234 -4.0434 3.4234 2.5535 -1.6134 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 5 5 7 7 8 11 13 10 12 11 15 8 12 13 15 11 17 16 17 10 13 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0738000000000000000000000000000000162C000002C000000000000005801FE00001C00180000000808C117042DF0BE481000A0011667640090842D3112A01550A038741880688040C9411404080818024040200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-purin-9-ylimidazol-4-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(9-purinyl)-4-imidazolyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-purin-9-ylimidazol-4-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-purin-9-ylimidazol-4-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-purin-9-ylimidazol-4-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-purin-9-ylimidazol-4-yl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11N7/c11-2-1-8-4-16(6-14-8)17-7-15-9-3-12-5-13-10(9)17/h3-7H,1-2,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVQYDUVJYLSXRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.10759338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N(C=N2)N3C=C(N=C3)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N(C=N2)N3C=C(N=C3)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.10759338 17 0 0 0 0 0 0 0 1 -1