5310986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 10 20 12 21 13 22 13 6 18 19 7 13 14 8 9 10 15 11 16 12 12 17 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 6 5 7 13 14 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 2.5369 4.269 5.135 6.001 3.403 4.269 4.269 3.403 5.135 3.403 5.135 4.269 5.135 4.269 2.866 5.672 5.672 3.403 2.866 2 4.8059 5.672 -1.75 -2.75 2.75 1.25 1.75 1.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 1.75 1.87 0.06 0.06 -1.56 2.37 1.44 -1.44 -3.06 3.06 6 8 8 8 8 8 8 6 7 7 8 9 10 11 5 8 9 10 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 197 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC19804300E80400200880220D20800820000202000088881868C880B263282951380700164C011099807B8FCB5CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBWTWPZGSGMRTG-ZETCQYMHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.05315777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H9NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(C(=O)O)N)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1[C@@H](C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.05315777 13 1 1 0 0 0 0 0 1 -1