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Chemical ID: 7021249
Chemical ID:
7021249
Name [?]:
[4-(hexanoylaminoiminomethyl)-2-methoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
CCCCCC(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C23H28N2O6/c1-5-6-7-8-22(26)25-24-15-16-9-11-19(20(13-16)29-3)31-23(27)17-10-12-18(28-2)21(14-17)30-4/h9-15H,5-8H2,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,31,18,29,2,3,4,5,12,23,13,24,16,27,10,11,22,25,14,15,26,6,20,9,8,7,21,30,17,28,19/rA:31nCCCCCCONNCCCCCCCOCOCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O6 |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04377 |
Area: | 717.577 |
Solvation: | -8.89564 |
Coulombic: | -58.6347 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 428.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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