ChemDB: Chemical Search
Download
Chemical ID: 4129383
Chemical ID:
4129383
Name [?]:
[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C23H19ClN2O5/c1-29-21-13-16(14-25-26-22(27)15-30-17-7-3-2-4-8-17)11-12-20(21)31-23(28)18-9-5-6-10-19(18)24/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,14,15,27,31,13,16,6,7,4,19,24,5,26,12,17,8,3,22,10,18,20,21,23,11,2,25,9/E:(3,4)(7,8)/rA:31nCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37816 |
Area: | 677.247 |
Solvation: | -7.55301 |
Coulombic: | -54.1331 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.86 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.51 |
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 |
---|