4085011 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 14 20 9 11 9 10 11 8 11 21 8 9 12 13 14 15 16 22 17 23 18 19 24 17 25 26 20 27 20 28 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 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 28 5.5321 8.9962 4.666 6.3981 5.5321 4.666 3.8 3.8 4.666 6.3981 5.5321 2.9061 2.9061 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 4.666 2.9132 2.9132 7.2641 1.4643 1.4643 7.2641 8.6671 -2.06 -2.06 -1.56 1.44 -0.06 1.44 -0.06 0.94 -0.56 -0.56 0.94 -0.5947 1.4747 -1.56 -0.06 -0.0808 0.9608 -2.06 -0.56 -1.56 2.06 -1.2146 2.0946 0.56 -0.3929 1.2729 -2.68 -0.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 8 10 10 12 13 14 15 16 18 19 9 11 8 11 8 9 12 13 14 15 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330000600000000000000000000000000000000003C6080000000000000B14000001E02100000000C0A81982031C083C000008802255250008200002507000888010066C888203AC1D791C42188689522C8C9E71888008E00004000008200100000800001040020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8Cl2N2O2/c15-8-5-6-12(10(16)7-8)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KKNRTLHADHUMRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.9962829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8Cl2N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.9962829 20 0 0 0 0 0 0 0 1 -1