34359 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 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 15 15 11 28 11 14 29 16 30 6 7 22 26 27 8 10 11 9 17 18 12 13 19 20 21 14 23 15 24 16 16 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 7 5 10 8 11 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 29 30 3.635 5.135 2.5369 4.269 6.001 6.8671 5.135 4.269 4.269 5.635 4.635 3.403 5.135 3.403 5.135 4.269 4.0569 3.6584 5.0981 5.945 6.172 6.001 2.866 5.672 5.672 7.404 6.8671 3.325 2 4.8059 2.405 3.271 -1.961 -2.961 2.039 1.539 1.539 1.039 0.039 0.6729 2.405 -0.461 -0.461 -1.461 -1.461 -1.961 1.6216 0.9313 0.3629 0.136 0.9829 2.659 -0.151 -0.151 -1.771 1.849 0.919 2.9419 -1.651 -3.271 5 8 8 8 8 8 8 7 9 9 12 13 14 15 5 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00180800000C8C819800320E80620200880220D2080002000020200218A8018688880B263282911380700124D01109980798D8F18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-[3,4-bis(oxidanyl)phenyl]-2-diazanyl-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZFNLOMSOLWIDK-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.09535693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.09535693 16 1 1 0 0 0 0 0 1 -1