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Chemical ID: 7021179
Chemical ID:
7021179
Name [?]:
[2-ethoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C27H28N2O8/c1-5-35-22-13-18(16-28-29-25(30)17-36-20-9-7-6-8-10-20)11-12-21(22)37-27(31)19-14-23(32-2)26(34-4)24(15-19)33-3/h6-16H,5,17H2,1-4H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,20,24,22,2,35,34,36,33,37,7,8,5,18,14,25,30,6,13,32,9,4,17,15,28,16,11,26,27,29,12,19,23,21,3,31,10/E:(2,3)(7,8)(9,10)(14,15)(23,24)(32,33)/rA:37nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s6;w25;s26;s27;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O8 |
All Atoms: | 65 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97464 |
Area: | 797.239 |
Solvation: | -11.9563 |
Coulombic: | -73.5858 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 508.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 4.59 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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