773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 10 11 9 20 9 8 11 15 7 17 18 10 11 7 8 12 13 9 14 10 16 19 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 7 4 6 9 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.5896 3.1249 6.7871 4.4918 7.2871 5.027 4.2839 5.9781 3.3328 6.2871 7.5961 4.5384 5.3181 4.8735 6.7871 5.9226 4.031 5.0814 8.1858 2 0.4476 -1.1997 -0.8605 1.0656 0.6784 -0.5817 0.0874 -0.2727 -0.2216 0.6784 -0.2727 -0.9634 -1.1291 0.279 -1.4804 1.18 1.4804 1.2572 -0.4643 0.256 8 8 8 8 3 8 3 3 5 5 7 8 8 11 10 11 4 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000000000000000000000000000000160000000000000000000000000018000001E00100800000828C196042D9816C99200A80114F76C0000802DB112A0015181B8700882681240D9019440000C9002404020BC11020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(1H-imidazol-5-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HNDVDQJCIGZPNO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.069476538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)CC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.069476538 11 1 0 1 0 0 0 0 1 -1