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Chemical ID: 6752680
Chemical ID:
6752680
Name [?]:
2-methoxy-4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]-6-nitro-phenolate
SMILES [?]:
Cc1cccc(c1)OCC(=O)NN=Cc2cc(c(c(c2)OC)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17N3O6/c1-11-4-3-5-13(6-11)26-10-16(21)19-18-9-12-7-14(20(23)24)17(22)15(8-12)25-2/h3-9,22H,10H2,1-2H3,(H,19,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,4,3,5,7,16,20,14,9,2,15,6,17,19,10,18,13,12,24,11,23,25,26,21,8/E:(23,24)/CRV:20.5/rA:26nCCCCCCCOCCONNCCCCCCCOCO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s17;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N3O6- |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -43.933 |
Area: | 590.589 |
Solvation: | -58.6978 |
Coulombic: | -23.8745 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.03 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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