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Chemical ID: 7021280
Chemical ID:
7021280
Name [?]:
[4-(benzamidoiminomethyl)-2-methoxy-phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H24N2O7/c1-30-20-12-16(15-26-27-24(28)17-8-6-5-7-9-17)10-11-19(20)34-25(29)18-13-21(31-2)23(33-4)22(14-18)32-3/h5-15H,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,32,31,33,30,34,6,7,4,17,13,24,5,29,12,8,3,16,14,15,27,10,25,26,28,11,2,18,22,20,9/E:(2,3)(6,7)(8,9)(13,14)(21,22)(31,32)/rA:34nCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCC/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;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O7 |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.67191 |
Area: | 730.136 |
Solvation: | -9.58149 |
Coulombic: | -68.1808 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 464.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.46 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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