20230413 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 6 6 6 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 4 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 12 13 13 14 14 14 15 15 9 10 10 16 30 5 6 7 8 10 9 11 12 17 18 14 19 20 13 15 21 22 23 24 16 25 26 27 28 16 29 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 23 24 25 26 27 28 29 30 6.0682 7.8003 2.5381 6.0682 6.9343 5.2022 6.0682 7.8003 5.2022 6.9343 4.3083 6.9343 4.3083 8.6663 3.4022 3.4022 5.8562 5.4577 8.1988 7.4018 4.3154 7.2443 7.4712 6.6243 4.3154 8.3563 9.2033 8.9763 2.8665 2 -1.7327 -1.7327 -1.7568 0.2673 -0.2327 -0.2327 1.2673 0.2673 -1.2327 -1.2327 0.302 1.7673 -1.7673 -0.2327 -0.2119 -1.2535 1.8499 1.1597 0.7423 0.7423 0.922 1.2304 2.0773 2.3043 -2.3873 -0.7696 -0.5427 0.3043 0.1002 -1.4489 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 9 11 13 15 9 10 5 6 10 9 11 13 15 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C273286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-hydroxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-hydroxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-diethyl-7-hydroxy-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3/c1-3-9-10(4-2)13(15)16-12-7-8(14)5-6-11(9)12/h5-7,14H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PARWWKRYFAYELO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=O)OC2=C1C=CC(=C2)O)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=O)OC2=C1C=CC(=C2)O)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.094294304 16 0 0 0 0 0 0 0 1 -1