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Chemical ID: 6699333
Chemical ID:
6699333
Name [?]:
3-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]-4-nitro-phenolate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2[N+](=O)[O-])[O-]
InChi [?]:
InChI=1/C16H15N3O5/c1-11-2-5-14(6-3-11)24-10-16(21)18-17-9-12-8-13(20)4-7-15(12)19(22)23/h2-9,20H,10H2,1H3,(H,18,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,18,4,6,19,16,14,9,2,15,17,5,20,10,13,12,21,24,11,22,23,8/E:(2,3)(5,6)(22,23)/CRV:19.5/rA:24nCCCCCCCOCCONNCCCCCCCN+OO-O-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N3O5- |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.3806 |
Area: | 542.058 |
Solvation: | -43.932 |
Coulombic: | -31.9467 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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