20230367 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 11 11 11 12 12 12 13 13 14 14 15 8 10 9 27 10 5 6 7 8 9 11 16 17 10 12 13 14 18 19 20 21 22 23 15 24 15 25 26 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 4.666 2.9176 6.3981 4.666 3.8 4.666 5.5321 3.8 2.9061 5.5321 5.5321 6.3981 2.9061 2 2 4.454 4.0555 5.8421 6.069 5.2221 6.7081 6.935 6.0881 2.9132 1.4643 1.4643 2.3843 -1.7327 1.3019 -1.7327 0.2673 -0.2327 1.2673 -0.2327 -1.2327 0.302 -1.2327 1.7673 0.2673 -1.7673 -0.2119 -1.2535 1.8499 1.1597 1.2304 2.0773 2.3043 -0.2696 0.5773 0.8043 -2.3873 0.1002 -1.5656 1.6181 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 8 9 13 14 8 10 5 7 8 9 10 13 14 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 306 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-5-hydroxy-3-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-5-hydroxy-3-methyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-5-hydroxy-3-methylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-5-hydroxy-3-methylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-3-methyl-5-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-5-hydroxy-3-methyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O3/c1-3-8-7(2)12(14)15-10-6-4-5-9(13)11(8)10/h4-6,13H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCMMRITUQUJDOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=O)OC2=CC=CC(=C21)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=O)OC2=CC=CC(=C21)O)C 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 2021.05.07 204.078644241 15 0 0 0 0 0 0 0 1 -1