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Chemical ID: 5863570
Chemical ID:
5863570
Name [?]:
[3-[[2-(2,3-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
Cc1cccc(c1C)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C27H28N2O7/c1-17-8-6-11-22(18(17)2)35-16-25(30)29-28-15-19-9-7-10-21(12-19)36-27(31)20-13-23(32-3)26(34-5)24(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,8,32,36,34,4,18,3,17,19,5,21,30,26,15,10,2,7,16,25,20,6,29,27,11,28,23,14,13,12,24,31,35,33,9,22/E:(3,4)(13,14)(23,24)(32,33)/rA:36nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62337 |
Area: | 771.286 |
Solvation: | -10.6588 |
Coulombic: | -65.8976 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.42 |
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
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