27134136 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 32 33 34 35 36 8 8 8 7 6 6 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 19 19 19 13 15 18 19 15 5 6 9 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 12 13 14 15 30 16 17 31 18 32 18 33 34 35 36 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 31 32 33 34 35 36 6.3981 2.868 8.1301 7.2641 7.3686 8.1776 8.3468 8.8468 6.3981 6.3981 5.532 7.2641 5.532 4.6381 7.2641 4.6381 3.732 3.732 2 7.3038 6.7486 7.8676 8.6792 8.9132 8.1552 9.2616 9.3484 6.186 5.7875 7.801 4.6453 4.6453 3.1963 2.3079 1.4619 1.6921 -2.3339 -2.358 -2.3339 1.1661 2.1606 0.7594 2.3686 1.5025 0.6661 -0.3339 -0.8339 -0.8339 -1.8339 -0.2992 -1.8339 -2.3686 -0.8131 -1.8547 -1.8614 2.7772 2.1606 0.2224 0.395 2.6207 2.9582 1.0418 1.867 1.2487 0.5585 -0.5239 0.3207 -2.9885 -0.501 -1.3232 -1.5534 -2.3995 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 11 12 13 14 16 17 13 15 11 12 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723000000000000000000000000000000160000000304000000000000000810000001E00000000000C04C19806320E83000400880220D208008208002020000888000E08C80C272284B11B863A20A5C01588A907B0E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(pyrrolidin-1-ylmethyl)chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(1-pyrrolidinylmethyl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(pyrrolidin-1-ylmethyl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(pyrrolidin-1-ylmethyl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(pyrrolidin-1-ylmethyl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-4-(pyrrolidinomethyl)coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17NO3/c1-18-12-4-5-13-11(10-16-6-2-3-7-16)8-15(17)19-14(13)9-12/h4-5,8-9H,2-3,6-7,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNYLOCHZRWGDTI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.12084340 19 0 0 0 0 0 0 0 1 -1