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Chemical ID: 5793217
Chemical ID:
5793217
Name [?]:
[2-methoxy-4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H21N3O8/c1-32-19-8-10-20(11-9-19)34-15-23(28)26-25-14-16-3-12-21(22(13-16)33-2)35-24(29)17-4-6-18(7-5-17)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,23,17,28,32,29,31,4,8,5,7,18,21,15,10,16,27,30,3,6,19,20,11,25,14,13,33,12,26,34,35,2,22,9,24/E:(4,5)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.05577 |
Area: | 743.191 |
Solvation: | -14.524 |
Coulombic: | -70.1476 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 479.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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