6931228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 10 20 13 13 14 6 7 11 8 15 9 16 10 17 10 18 12 19 13 14 1 1 1 2 3 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 11 5 19 12 14 13 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 2.866 4.5981 2.866 5.4641 2.866 3.732 2 3.732 2 2.866 2.866 3.732 3.732 4.5981 4.269 1.4631 4.269 1.4631 2.3291 2.3291 -2.845 3.155 3.155 0.655 0.155 -0.345 -0.345 -1.345 -1.345 -1.845 1.155 1.655 2.655 1.155 -0.035 -0.035 -1.655 -1.655 1.465 -3.155 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 0000037180723000000000000000000000000000000000000000300000000000000000010000001E00000800000C04819800300E80000200980620D208002200002020000888010608C808A62282111280700024C01108998780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-cyano-3-(4-hydroxyphenyl)-2-propenoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-cyano-3-(4-hydroxyphenyl)acrylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/p-1/b8-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFVLVVWMAFSXCK-VMPITWQZSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.034768053 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H6NO3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C=C(C#N)C(=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1/C=C(\C#N)/C(=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.034768053 14 0 0 0 1 1 0 0 1 -1