ChemDB: Chemical Search
Download
Chemical ID: 4508294
Chemical ID:
4508294
Name [?]:
2-[[2-(4-chlorophenoxy)acetyl]-methyl-amino]benzoic acid
SMILES [?]:
CN(c1ccccc1C(=O)O)C(=O)COc2ccc(cc2)Cl
InChi [?]:
InChI=1/C16H14ClNO4/c1-18(14-5-3-2-4-13(14)16(20)21)15(19)10-22-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,18,20,17,21,14,19,16,8,3,12,9,22,2,13,10,11,15/E:(6,7)(8,9)(20,21)/rA:22nCNCCCCCCCOOCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s2;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14ClNO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.99818 |
Area: | 511.884 |
Solvation: | -4.79893 |
Coulombic: | -51.6916 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 319.739 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.68 |
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 |
---|