69267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 9 18 4 4 7 6 8 9 7 12 10 11 13 14 15 11 16 17 1 1 1 2 1 2 1 1 1 1 2 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 18 2.5369 5.135 3.403 4.269 3.403 3.403 4.269 4.269 2.5369 5.135 5.135 2.866 4.269 2.3249 1.9264 5.672 5.672 2 -2.095 2.405 2.405 1.905 -0.595 0.405 0.905 -1.095 -1.095 0.405 -0.595 0.715 -1.715 -0.5124 -1.2027 0.715 -0.905 -2.405 8 8 8 8 8 8 5 5 6 7 8 10 6 8 7 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623000000000000000000000000000000000000000300000000000000000010000001E00040800000C08A1980230C080104200810224424300820000200200288800006C8A08362280919180700064C00108D807B0C0200E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-nitrophenyl)methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWNPOQFCIIFQDM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.042593085 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H7NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)[N+](=O)[O-])CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)[N+](=O)[O-])CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.042593085 11 0 0 0 0 0 0 0 1 -1