57504970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 1 1 1 1 1 1 8 2 1 1 2 2 2 3 3 4 4 5 5 6 7 7 6 14 3 12 13 4 8 5 9 6 10 7 8 11 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 2.866 2.866 3.732 3.732 2.866 2 2 4.269 4.269 1.4631 3.403 2.3291 2.3291 -2 2 1 0.5 -0.5 -1 -0.5 0.5 0.81 -0.81 -0.81 2.31 2.31 -2.31 8 8 8 8 8 8 3 3 4 5 6 7 4 8 5 6 7 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.9 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180622000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H6NO/c7-5-1-3-6(8)4-2-5/h1,3-4,8H,7H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHQMXRQXOZOXGR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 108.044938815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H6NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 108.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=[C]C=C1O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=[C]C=C1O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 108.044938815 8 0 0 0 0 0 0 0 1 -1