17374543 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 35 8 8 8 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 2 2 3 4 5 5 6 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 18 18 18 20 21 21 22 22 23 23 24 20 8 15 11 19 6 17 19 34 8 10 11 12 10 14 16 25 13 14 26 15 17 27 28 29 30 31 32 19 20 21 22 23 33 24 35 24 36 37 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 5 -1 6 17 13 32 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 9.8602 5.5301 5.5301 9.8602 8.1282 8.9942 4.6641 4.6641 2.8641 3.7702 5.5301 3.7702 6.3961 2.8641 6.3961 2 7.2622 10.7263 9.8602 10.7263 11.5923 11.5923 12.4583 12.4583 3.7773 3.7773 2.3284 6.9331 2.3121 1.4643 1.6879 7.2622 11.5923 8.9942 11.5923 12.9953 12.9953 1.7673 -1.7327 1.2673 -1.2327 -0.2327 0.2673 -0.2327 -1.2327 -0.2119 0.302 0.2673 -1.7673 -0.2327 -1.2535 -1.2327 0.2915 0.2673 0.2673 -0.2327 1.2673 -0.2327 1.7673 0.2673 1.2673 0.922 -2.3873 -1.5656 -1.5427 0.8272 0.6035 -0.2443 0.8873 -0.8527 0.8873 2.3873 -0.0427 1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 7 8 9 9 11 12 13 18 18 20 21 22 23 8 15 8 10 11 12 10 14 13 14 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3000001000000000000000000000000000000000306080000000000000814000001E0058000001AC04E19806320680620400A802B17310009208002420041A8801260CF80C263684B51B80316064E81108AB9798C8E08E20000200000880004000040000110000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-N-[(E)-(6-methyl-4-oxo-chromen-3-yl)methyleneamino]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-N-[(E)-(6-methyl-4-oxo-1-benzopyran-3-yl)methylideneamino]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-<I>N</I>-[(<I>E</I>)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-N-[(E)-(6-methyl-4-oxidanylidene-chromen-3-yl)methylideneamino]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-N-[(E)-(4-keto-6-methyl-chromen-3-yl)methyleneamino]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H13BrN2O3/c1-11-6-7-16-14(8-11)17(22)12(10-24-16)9-20-21-18(23)13-4-2-3-5-15(13)19/h2-10H,1H3,(H,21,23)/b20-9+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KLCOAOOXTJJSMB-AWQFTUOYSA-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 2021.05.07 384.01095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H13BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)OC=C(C2=O)C=NNC(=O)C3=CC=CC=C3Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1)OC=C(C2=O)/C=N/NC(=O)C3=CC=CC=C3Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.01095 24 0 0 0 1 1 0 0 1 -1