66091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 10 12 22 11 21 11 9 12 16 8 18 19 10 12 8 9 13 14 11 15 10 17 20 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 8 5 7 11 15 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 2.5929 0.5897 1.1249 4.7871 2.4918 5.2871 3.027 2.2839 3.9781 4.2871 1.3328 5.5961 2.5384 3.3181 2.8735 4.7871 3.9226 2.031 3.0814 6.1858 0 3.5929 0 4.428 2.7807 3.12 5.046 4.6588 3.3988 4.0679 3.7078 4.6588 3.7589 3.7078 3.0171 2.8513 4.2595 2.5 5.1604 5.4609 5.2376 3.5162 4.2364 0 8 8 8 8 5 8 4 4 6 6 8 9 9 12 10 12 5 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 4 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 00000371C0633000040000000000000000000000000160000000000000000000000000018000001E00100800000828C196042D9816C99200A80114F76C0000802DB112A0015181B8700882681240D9019440000C9002404020BC11020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(1H-imidazol-5-yl)propionic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZNNVYOVQUKYSC-JEDNCBNOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.0461543 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)CC(C(=O)O)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)C[C@@H](C(=O)O)N.Cl 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 2021.10.14 191.0461543 12 1 1 0 0 0 0 0 2 -1