5353472 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 27 28 29 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 19 19 19 5 26 6 18 19 18 9 11 10 13 8 17 18 10 12 14 13 17 15 20 21 16 22 16 23 24 25 27 28 29 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 11 5 13 17 25 7 2 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 27 28 29 4.666 4.666 9.8622 8.9962 4.666 4.666 7.2641 8.1301 3.8 3.8 5.5321 2.9061 5.5321 2.9061 2 2 6.3981 8.9962 10.7282 2.9132 6.069 2.9132 1.4643 1.4643 6.3981 4.1291 11.0382 11.2651 10.4182 -1.845 2.155 -0.845 0.655 -0.845 1.155 -0.345 -0.845 -0.345 0.655 -0.345 -0.8797 0.655 1.1897 -0.3658 0.6758 -0.845 -0.345 -0.345 -1.4996 0.965 1.8096 -0.6779 0.9879 -1.465 -2.155 -0.8819 -0.035 0.1919 8 8 8 8 8 8 9 9 10 12 14 15 10 12 14 15 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800000000000000000000000000000000000000304000000000000000810000001E000C0800000808C1100632C882100400AA0034675C0082000021020028880000749A086022C09191942008608080C8C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[(E)-(1-hydroxy-4-oxido-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-hydroxy-4-oxido-2-quinoxalin-4-iumylidene)methyl]iminocarbamic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl <I>N</I>-[(<I>E</I>)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[(E)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[(E)-(4-oxidanidyl-1-oxidanyl-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-hydroxy-4-oxido-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3/b8-6+,13-12? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPMVRAQIQQEBLN-OBPBNMOMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07020481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H10N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)N=N/C=C/1\C=[N+](C2=CC=CC=C2N1O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07020481 19 0 0 0 1 1 0 0 1 -1