11769676 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 8 8 8 7 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 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 14 14 15 15 15 6 13 8 25 13 5 10 13 6 7 16 8 17 9 12 9 18 14 11 19 20 12 21 22 23 15 24 26 27 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 4 7 6 16 2 1 6 1 5 8 17 1 1 8 2 9 6 18 2 1 9 7 8 14 24 15 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 6.0251 3.5515 7.6184 6.1154 5.2494 5.0402 4.3834 4.0515 3.6464 6.1154 5.2494 4.3834 6.6198 2.6678 2 4.5133 4.993 4.3889 6.726 6.3275 5.6479 4.8509 3.8464 2.4752 3.8615 1.5385 1.5859 2.4615 -0.948 -1.702 -0.1874 0.7389 0.2389 -0.7329 0.7389 -0.836 0.0718 1.7389 2.2389 1.7389 -0.134 0.278 -0.4663 -0.1861 -1.5816 -1.3561 1.6312 2.3215 2.7139 2.7139 2.0489 0.8674 -2.2389 -0.0522 -0.9277 -0.8803 5 5 5 5 6 8 16 17 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371C07230000000000000000000000000000001E2000000200000000000160040000000001E00000800000C3CE180060208030006008802204218008000002000000008000800080B14020081000D500006C6009B9002B0300A0000000000000000000000000000000000010000280000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>,5<I>S</I>,6<I>Z</I>,11<I>S</I>)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.0<SUP>4,11</SUP>]undec-7-en-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,5S,6Z,11S)-6-ethylidene-5-oxidanyl-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2-/t8-,9-,10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OJIUACOQFBQCDF-IKXJTIOISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C1C(C2C3C1=CCCN3C(=O)O2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/1\[C@@H]([C@@H]2[C@@H]3C1=CCCN3C(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.08954328 15 3 3 0 1 1 0 0 1 -1