41097325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 8 8 4 5 8 12 6 7 13 14 15 9 16 10 17 11 18 11 19 20 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 4 8 5 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 3.732 4.5981 2.866 2.866 2 2 3.732 3.732 2 3.732 2.866 2.866 2.31 1.4631 1.69 1.4631 4.269 1.4631 4.269 2.866 2.25 0.75 0.75 -0.25 1.25 -0.75 -0.75 1.25 -1.75 -1.75 -2.25 1.37 1.7869 1.56 0.7131 -0.44 -0.44 -2.06 -2.06 -2.87 6 8 8 8 8 8 8 3 4 4 6 7 9 10 5 6 7 9 10 11 11 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenylpropanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-phenylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-phenylpropionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPGCWEMNNLXISK-ZETCQYMHSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.060254526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9O2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C1=CC=CC=C1)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.060254526 11 1 1 0 0 0 0 0 1 -1