11118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 13 14 6 8 5 5 9 25 26 12 7 15 16 13 17 18 9 10 11 14 19 12 20 14 21 22 23 24 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 18 19 20 21 22 23 24 25 26 4.5981 8.0622 8.9282 6.3301 8.0622 3.732 2.866 5.4641 6.3301 5.4641 7.1962 7.1962 2 6.3301 3.3335 4.1306 3.2646 2.4675 4.9272 7.7331 1.69 1.4631 2.31 6.3301 6.8671 5.7932 0.845 -2.155 -0.655 1.845 -1.155 0.345 0.845 0.345 0.845 -0.655 0.345 -0.655 0.345 -1.155 -0.1299 -0.1299 1.32 1.32 -0.965 0.655 0.8819 0.035 -0.1919 -1.775 2.155 2.155 8 8 8 8 8 8 8 8 9 10 11 12 9 10 11 14 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000300000000000000000010000001E0014000000080CA1900232C680504400810024424300820800202200288800076C8A0E262284F1DB833820E4D01108E807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-propoxy-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-propoxyaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-propoxyaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-propoxyaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-propoxy-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-nitro-2-propoxy-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RXQCEGOUSFBKPI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.08479225 14 0 0 0 0 0 0 0 1 -1