54687269 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 31 8 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 14 15 16 16 5 7 10 17 15 31 17 6 8 18 11 19 20 12 13 21 22 23 10 14 15 12 24 25 26 27 14 28 29 16 17 30 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 5 1 6 8 18 3 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 31 4.6 8.1301 8.1301 9.8622 3.732 2.868 5.4641 3.7282 7.2641 7.2641 2 6.3701 5.4641 6.3701 8.1301 8.9961 8.9961 4.2678 2.4712 3.2683 4.3482 3.7258 3.1082 2.3079 1.4619 1.6921 6.3773 4.9283 6.3773 9.5331 8.667 -1.6618 -1.6377 1.3623 -1.6377 -1.1652 -1.6685 -1.1585 -0.1652 -0.1377 -1.1377 -1.1718 -1.6723 -0.1169 0.397 0.3623 -0.1377 -1.1377 -0.8531 -2.145 -2.1419 -0.1628 0.4548 -0.1676 -0.6337 -0.8639 -1.71 -2.2923 0.1952 1.017 0.1723 1.6723 8 8 3 8 8 8 8 8 8 8 8 8 2 2 5 7 7 9 9 9 10 13 15 16 10 17 8 12 13 10 14 15 12 14 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 323 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C14A09802320E80000600880220D208000208002020000888000608C80C272284311A827A20A5C01508B90780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-sec-butoxy-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butan-2-yloxy-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butan-2-yloxy-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butan-2-yloxy-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-butan-2-yloxy-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-sec-butoxy-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O4/c1-3-8(2)16-9-4-5-10-11(14)7-13(15)17-12(10)6-9/h4-8,14H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZKOSADOYGTXQGV-UHFFFAOYSA-N 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 2021.05.07 234.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.08920892 17 1 0 1 0 0 0 0 1 -1