44584637 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 19 19 8 30 17 19 18 19 14 7 14 25 7 8 9 20 10 21 12 22 11 15 13 23 24 14 16 13 26 27 17 28 18 29 18 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 6 7 9 8 20 2 1 7 5 10 6 21 2 1 8 1 12 6 22 2 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 6.4604 6.2392 4.8454 2 2.8522 4.6523 3.7542 5.6042 4.6362 3.7459 3.7702 5.6209 4.6855 2.8602 5.5022 3.7702 5.5022 4.6362 5.8341 5.3801 3.0165 5.5911 3.1358 3.5323 2.314 6.1614 4.6879 6.0392 3.2332 7.0032 6.4237 5.7054 -0.9846 2.228 3.0327 0.5641 -0.9875 -0.9806 -1.5083 -1.5012 0.0609 -2.5933 0.5609 -2.5861 -3.1358 0.0541 0.5609 1.5609 1.5609 2.0609 3.1358 -0.5415 -1.9305 -0.8813 -2.4825 -3.1754 -1.2954 -2.8898 -3.7558 0.2509 1.8709 -1.2842 3.3276 3.7423 6 5 5 8 8 8 8 8 8 6 7 8 9 9 11 15 16 17 20 21 1 11 15 16 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07238000000000000000000000000000001200000003C4080000000000048B10000001E00100800000D3CE19807300E82C006008802215210008208002420000888810E8CC81D363284B51BA4712A66D6118EB987BAFDFFDEA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4aS,11bR)-1-hydroxy-4,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4aS,11bR)-1-hydroxy-4,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,4<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-1-hydroxy-4,4<I>a</I>,5,11<I>b</I>-tetrahydro-1<I>H</I>-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4aS,11bR)-1-hydroxy-4,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4aS,11bR)-1-oxidanyl-4,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4aS,11bR)-1-hydroxy-4,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13NO4/c16-10-3-1-2-9-13(10)7-4-11-12(19-6-18-11)5-8(7)14(17)15-9/h1,3-5,9-10,13,16H,2,6H2,(H,15,17)/t9-,10-,13+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZTLUHRHGYKXGQ-OUJBWJOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC(C2C1NC(=O)C3=CC4=C(C=C23)OCO4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C[C@@H]([C@H]2[C@H]1NC(=O)C3=CC4=C(C=C23)OCO4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 19 3 3 0 0 0 0 0 1 -1