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Chemical ID: 6757813
Chemical ID:
6757813
Name [?]:
4-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-6-nitro-phenolate
SMILES [?]:
COc1cc(cc(c1[O-])[N+](=O)[O-])C=NNC(=O)COc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C16H13Cl2N3O6/c1-26-14-5-9(4-12(16(14)23)21(24)25)7-19-20-15(22)8-27-13-3-2-10(17)6-11(13)18/h2-7,23H,8H2,1H3,(H,20,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,21,6,4,24,13,18,5,23,25,7,20,3,16,8,27,26,14,15,10,17,9,11,12,2,19/E:(24,25)/CRV:21.5/rA:27nCOCCCCCCO-N+OO-CNNCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;w13;s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl2N3O6- |
All Atoms: | 39 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -43.0937 |
Area: | 640.896 |
Solvation: | -59.1161 |
Coulombic: | -23.8163 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.189 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.84 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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