ChemDB: Chemical Search
Download
Chemical ID: 6645842
Chemical ID:
6645842
Name [?]:
[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C23H20N2O5/c1-28-21-14-17(12-13-20(21)30-23(27)18-8-4-2-5-9-18)15-24-25-22(26)16-29-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,28,14,16,27,29,13,17,26,30,6,7,4,18,23,5,12,25,8,3,21,10,19,20,22,11,2,24,9/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCOCOCCCCCCCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8983 |
Area: | 654.952 |
Solvation: | -7.4755 |
Coulombic: | -54.4463 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|