21188973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 10 10 10 2 5 9 5 6 9 6 7 10 8 11 8 12 13 14 15 16 17 1 1 2 2 1 1 2 1 1 1 1 2 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 5.5443 6.1279 4.5981 2.866 4.5981 3.732 2.866 3.732 5.5443 2 3.732 2.3291 3.732 5.7369 2.31 1.4631 1.69 -0.8047 -0 0.5 0.5 -0.5 1 -0.5 -1 0.8047 1 1.62 -0.81 -1.62 1.394 1.5369 1.31 0.4631 8 8 8 8 8 8 8 8 8 8 1 1 2 3 3 3 4 4 5 7 2 5 9 5 6 9 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718072200000000000000000000000000000016000000030000000000000005801F000001E00040000000C04C19A043E86D0100000A902B0774200820000242000289821264CDA0826BA80959380318066C01908C9C798C8608E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1,2-benzoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1,2-benzoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1,2-benzoxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1,2-benzoxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1,2-benzoxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methylindoxazene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)5-9-10-8/h2-5H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AINBEIXHMHVGML-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.052763847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)ON=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)ON=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.052763847 10 0 0 0 0 0 0 0 1 1