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Chemical ID: 7000587
Chemical ID:
7000587
Name [?]:
[3-(benzamidoiminomethyl)phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2cccc(c2)C=NNC(=O)c3ccccc3
InChi [?]:
InChI=1/C24H22N2O6/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)32-19-11-7-8-16(12-19)15-25-26-23(27)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,12,10,30,29,31,18,19,28,32,17,21,4,6,22,20,27,5,16,3,7,8,25,13,23,24,26,14,2,11,9,15/E:(1,2)(5,6)(9,10)(13,14)(20,21)(29,30)/rA:32nCOCCCCCCOCOCCOOCCCCCCCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O6 |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19168 |
Area: | 699.646 |
Solvation: | -8.29946 |
Coulombic: | -61.0469 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 434.441 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.84 |
LogP (Chemaxon): | 3.71 |
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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