20230433 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 12 12 12 13 13 13 14 14 15 15 16 9 11 10 30 11 5 6 7 8 17 18 9 10 11 12 13 19 20 14 15 21 22 23 24 25 26 16 27 16 28 29 1 1 1 1 2 1 1 2 1 1 1 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 28 29 30 4.666 2.9176 6.3981 4.666 4.666 3.8 5.5321 5.5321 3.8 2.9061 5.5321 6.3981 5.5321 2.9061 2 2 4.454 4.0555 5.7441 6.1426 6.7081 6.935 6.0881 6.1521 5.5321 4.9121 2.9132 1.4643 1.4643 2.3843 -2.2327 0.8019 -2.2327 -0.2327 0.7673 -0.7327 -0.7327 1.2673 -1.7327 -0.198 -1.7327 -0.2327 2.2673 -2.2673 -0.7119 -1.7535 1.3499 0.6597 0.6847 1.375 -0.7696 0.0773 0.3043 2.2673 2.8873 2.2673 -2.8873 -0.3998 -2.0656 1.1181 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 9 10 14 15 9 11 6 7 9 10 11 14 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methyl-4-propyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methyl-4-propyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methyl-4-propylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methyl-4-propylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-5-oxidanyl-4-propyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methyl-4-propyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3/c1-3-5-9-8(2)13(15)16-11-7-4-6-10(14)12(9)11/h4,6-7,14H,3,5H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DNTCHYKWTJOPSH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 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 CCCC1=C(C(=O)OC2=CC=CC(=C21)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=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 2021.05.07 218.094294304 16 0 0 0 0 0 0 0 1 -1