129677 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 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 16 16 11 11 12 26 12 15 27 17 28 8 21 22 9 11 12 10 18 19 13 14 20 15 23 16 24 17 17 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 8 7 11 9 12 2 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 5.135 3.635 6.8671 6.001 2.5369 4.269 5.635 5.135 4.269 4.269 4.635 6.001 3.403 5.135 3.403 5.135 4.269 4.0569 3.6584 4.325 5.325 6.255 2.866 5.672 5.672 7.404 2 4.8059 3.271 2.405 1.539 3.039 -1.961 -2.961 0.6729 1.539 1.039 0.039 2.405 2.039 -0.461 -0.461 -1.461 -1.461 -1.961 1.6216 0.9313 1.8681 0.136 0.6729 -0.151 -0.151 -1.771 1.849 -1.651 -3.271 6 8 8 8 8 8 8 8 10 10 13 14 15 16 7 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723980000000000000000000000000000000000000300000000000000000010000001F00100800000C8C819810300E80400200880220D208000200002020000888018688880B263282911380700124D01109980798D8F18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoro-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-2-[[3,4-bis(oxidanyl)phenyl]methyl]-3,3-bis(fluoranyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3,3-difluoro-2-protocatechuyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XZVHHLNLLVICFA-SNVBAGLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.06561416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H11F2NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1CC(C(F)F)(C(=O)O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C[C@@](C(F)F)(C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.06561416 17 1 1 0 0 0 0 0 1 -1