5951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 13 7 14 7 5 11 12 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 8 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.5369 5.135 4.269 2.5369 3.403 3.403 4.269 3.403 3.615 4.0135 2 2.5369 2.5369 5.672 -1.19 0.31 1.81 0.81 0.31 -0.69 0.81 0.93 -1.2726 -0.5823 0.5 1.43 -1.81 0.62 6 5 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180423000000000000000000000000000000000000000000000000000000000000000001E00100800000828E180060008004002000800009008000000000000000000818000000210040000000040000130000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-hydroxy-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-hydroxypropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-hydroxypropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-hydroxypropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-hydroxy-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTCFGRXMJLQNBG-REOHCLBHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.042593085 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H7NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H](C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.042593085 7 1 1 0 0 0 0 0 1 -1