57444221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 3 1 9 2 1 2 3 4 4 4 5 6 6 7 7 7 8 8 9 10 3 3 5 5 7 9 6 8 11 12 13 14 10 15 10 16 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.5981 2.866 3.732 2.866 3.732 4.5981 2 4.5981 2.866 3.732 5.135 2.31 1.4631 1.69 5.135 3.732 1.75 1.75 1.25 -0.25 0.25 -0.25 0.25 -1.25 -1.25 -1.75 0.06 0.7869 0.56 -0.2869 -1.56 -2.37 8 8 8 8 8 8 4 4 5 6 8 9 5 9 6 8 10 10 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 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 0 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 0000037180623000000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180032C08010400081022442430082000020020028880000648A08202280919180200060800008C8071080000E00000000000200000000000000040000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,5H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHULPSXSTMVJJB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.039853434 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H6NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=[C]C=CC=C1[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=[C]C=CC=C1[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.039853434 10 0 0 0 0 0 0 0 1 -1