70041358 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 37 38 39 40 41 42 17 8 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 12 12 13 13 14 15 17 17 18 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 14 25 16 26 24 42 24 10 15 11 18 29 11 15 10 11 12 13 14 27 16 28 16 17 19 20 24 30 31 21 32 22 33 23 34 23 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 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 33 34 35 36 37 38 39 40 41 42 10.7282 2.868 2.868 8.1301 6.3981 6.3981 6.3981 7.2641 5.532 5.532 6.3981 4.6381 4.6381 3.732 7.2641 3.732 8.1301 7.2641 8.1301 8.9962 8.9962 9.8622 9.8622 7.2641 2 2.8718 4.6453 4.6453 5.8611 7.8747 7.4762 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 8.1301 3.56 0.0359 2.0842 -2.94 -2.94 2.06 -0.94 0.56 0.56 1.56 0.06 0.0253 2.0947 0.5392 1.56 1.5808 2.06 -1.44 3.06 1.56 3.56 2.06 3.06 -2.44 0.5325 3.0841 -0.5946 2.7146 -1.25 -1.5477 -0.8574 3.37 0.94 4.18 1.75 1.0706 0.8404 -0.0056 3.0818 3.7041 3.0865 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 9 10 12 13 14 17 17 19 20 21 22 10 15 11 15 10 11 12 13 14 16 16 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000400000000000000000000000000000000003C6080000000000000B1F400001E02100800000C0EC19F2633FEF6C81600A80326F26C008288292127A00998A0BEEE988F2EA2C5FBFB84342A6EC01BDAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]amino]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16ClN3O4/c1-25-14-7-12-13(8-15(14)26-2)21-17(10-3-5-11(19)6-4-10)22-18(12)20-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPXSMGRJPBPCDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.0829337 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16ClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.0829337 26 0 0 0 0 0 0 0 1 -1