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Chemical ID: 4986172
Chemical ID:
4986172
Name [?]:
[2-methoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C26H26N2O7/c1-31-21-12-18(16-27-28-24(29)13-17-8-6-5-7-9-17)10-11-20(21)35-26(30)19-14-22(32-2)25(34-4)23(15-19)33-3/h5-12,14-16H,13H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,33,32,34,31,35,6,7,4,29,17,13,24,30,5,12,8,3,16,14,27,15,10,25,26,28,11,2,18,22,20,9/E:(2,3)(6,7)(8,9)(14,15)(22,23)(32,33)/rA:35nCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s5;w24;s25;s26;d27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19759 |
Area: | 736.977 |
Solvation: | -10.2268 |
Coulombic: | -66.0743 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.494 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.58 |
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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Chemical Mix | Source | External ID | Descriptor | Value |
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