9213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 4 5 6 8 4 7 8 9 6 10 11 12 17 16 13 18 14 19 15 20 13 21 22 15 23 24 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.883 5.383 3.7595 3.982 5.784 6.0065 2.769 4.383 3.2295 6.5365 6.997 2 2.2318 7.5342 7.766 4.114 2.638 3.3744 6.3916 7.128 1.4083 1.7789 7.9871 8.3578 -0.9522 1.2385 0.4566 -0.5183 -0.5183 0.4566 0.779 1.2385 -1.2384 -1.2385 0.779 0.0764 -0.9391 -0.9391 0.0764 1.7971 1.385 -1.8413 -1.8413 1.385 0.2615 -1.3626 -1.3626 0.2614 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 7 9 10 11 12 14 4 7 9 6 10 11 12 13 14 15 13 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0722000000000000000000000000000000000000000306000000400000000014000001E00000000000C0CC1980430C682000400A00234634400820800202200088800276C980E26A284B19B833820E4C01108E80790C0200E00000000000810000000000000102000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[b][1,4]benzoxazepine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[b][1,4]benzoxazepine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[b][1,4]benzoxazepine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[b][1,4]benzoxazepine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[b][1,4]benzoxazepine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NPUACKRELIJTFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.068414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H9NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.21666 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 21.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.068414 15 0 0 0 0 0 0 0 1 1