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Chemical ID: 7021120
Chemical ID:
7021120
Name [?]:
[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H25ClN2O7/c1-4-34-24-13-17(15-28-29-25(30)16-35-20-9-7-19(27)8-10-20)5-11-22(24)36-26(31)18-6-12-21(32-2)23(14-18)33-3/h5-15H,4,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,22,20,2,7,14,32,34,31,35,8,15,5,18,23,28,6,13,33,30,16,9,17,4,26,11,36,24,25,27,12,21,19,3,29,10/E:(7,8)(9,10)/rA:36nCCOCCCCCCOCOCCCCCCOCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O7 |
All Atoms: | 61 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89878 |
Area: | 801.943 |
Solvation: | -11.1498 |
Coulombic: | -66.2617 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 512.939 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.43 |
LogP (Chemaxon): | 4.35 |
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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