ChemDB: Chemical Search
Download
Chemical ID: 6647188
Chemical ID:
6647188
Name [?]:
[4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 2-fluorobenzoate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3F
InChi [?]:
InChI=1/C23H19FN2O4/c1-16-6-10-18(11-7-16)29-15-22(27)26-25-14-17-8-12-19(13-9-17)30-23(28)20-4-2-3-5-21(20)24/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,28,3,7,16,20,4,6,17,19,14,9,2,15,5,18,24,29,10,22,30,13,12,11,23,8,21/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCCOCCONNCCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19FN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87935 |
Area: | 650.72 |
Solvation: | -7.38866 |
Coulombic: | -49.2979 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.78 |
LogP (Chemaxon): | 4.85 |
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 |
---|