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Chemical ID: 7021168
Chemical ID:
7021168
Name [?]:
[4-(cyclohexylcarbonylaminoiminomethyl)-2-ethoxy-phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)C3CCCCC3
InChi [?]:
InChI=1/C26H32N2O7/c1-5-34-21-13-17(16-27-28-25(29)18-9-7-6-8-10-18)11-12-20(21)35-26(30)19-14-22(31-2)24(33-4)23(15-19)32-3/h11-16,18H,5-10H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,20,24,22,2,33,32,34,31,35,7,8,5,18,14,25,6,30,13,9,4,17,15,16,28,11,26,27,29,12,19,23,21,3,10/E:(2,3)(7,8)(9,10)(14,15)(22,23)(31,32)/rA:35nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCC/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;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O7 |
All Atoms: | 67 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53673 |
Area: | 762.618 |
Solvation: | -9.52871 |
Coulombic: | -66.4094 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 484.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.1 |
LogP (Chemaxon): | 3.95 |
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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