3884 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 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 2 3 4 4 4 5 5 5 6 6 6 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 32 9 10 6 7 9 7 8 12 11 19 20 10 13 10 14 21 15 22 16 23 17 18 16 24 25 26 27 28 29 30 31 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 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 6.3301 4.5981 6.3301 5.4641 7.1962 4.5981 6.3301 7.1962 5.4641 6.3301 3.732 8.0901 8.0901 2.866 8.9962 8.9962 2 2.866 4.1996 4.9966 3.732 8.0829 8.0829 9.5319 9.5319 2.31 1.4631 1.69 2.246 2.866 3.486 5.7932 -1.845 1.155 2.155 -0.345 -0.345 -0.845 -0.845 0.655 0.655 1.155 -0.345 -0.8797 1.1897 -0.845 -0.3658 0.6758 -0.345 -1.845 -1.32 -1.32 0.275 -1.4996 1.8096 -0.6779 0.9879 0.1919 -0.035 -0.8819 -1.845 -2.465 -1.845 -2.155 8 8 8 8 8 8 5 5 8 12 13 15 8 12 13 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 439 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C048098003200800002008802A05200000200002420000888010008C808263280151080710024C0010899878ACCE08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-methylbut-2-enyl)-4-oxidanyl-naphthalene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWPGNVFCJOPXFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 18 0 0 0 0 0 0 0 1 -1