3032857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 5 11 23 11 14 24 7 20 7 8 15 16 11 17 9 10 12 18 13 19 14 21 14 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 5 6 11 17 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 5.4641 4.5981 2.866 2.866 4.5981 2.866 3.732 2.866 2 3.732 3.732 2 3.732 2.866 2.654 2.2554 3.732 1.4631 4.269 4.5981 1.4631 4.269 4.5981 2.3291 1.345 2.845 2.845 -3.155 0.845 0.845 1.345 -0.155 -0.655 -0.655 2.345 -1.655 -1.655 -2.155 1.4276 0.7373 0.725 -0.345 -0.345 0.225 -1.965 -1.965 3.465 -3.465 5 8 8 8 8 8 8 7 8 8 9 10 12 13 5 9 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000200000000000000000000000000000000300000000000000000010000001E00100800000C2CC19804300E80400200880220D208000200002020000888818608880A263282911380700024D01108980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-2-(iodanylamino)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10INO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLVYMPOQNJTFSG-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.97054 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H10INO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC(C(=O)O)NI)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C[C@@H](C(=O)O)NI)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.97054 14 1 1 0 0 0 0 0 1 -1