5322246 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 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 14 14 8 13 15 27 13 5 7 16 17 6 9 8 10 11 18 19 12 13 20 14 21 22 23 24 15 25 15 26 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 6.0682 2.5381 7.8003 6.0682 6.0682 5.2022 6.9343 5.2022 6.9343 4.3083 6.9343 4.3083 6.9343 3.4022 3.4022 5.8562 5.4577 7.1463 7.5449 7.4712 4.3154 7.5543 6.9343 6.3143 4.3154 2.8665 2 -2.2327 -2.2568 -2.2327 0.7673 -0.2327 -0.7327 1.2673 -1.7327 -0.7327 -0.198 2.2673 -2.2673 -1.7327 -0.7119 -1.7535 1.3499 0.6597 0.6847 1.375 -0.4227 0.422 2.2673 2.8873 2.2673 -2.8873 -0.3998 -1.9489 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 9 10 12 14 8 13 6 9 8 10 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-4-propyl-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-4-propyl-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-4-propylchromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-4-propylchromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-oxidanyl-4-propyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-4-propyl-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GQJVOVBBBZRUBH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC(=O)OC2=C1C=CC(=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC(=O)OC2=C1C=CC(=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.078644241 15 0 0 0 0 0 0 0 1 -1