ChemDB: Chemical Search
Download
Chemical ID: 6831938
Chemical ID:
6831938
Name [?]:
4-[2-(3,5-dimethylphenoxy)acetyl]aminobenzoate
SMILES [?]:
Cc1cc(cc(c1)OCC(=O)Nc2ccc(cc2)C(=O)[O-])C
InChi [?]:
InChI=1/C17H17NO4/c1-11-7-12(2)9-15(8-11)22-10-16(19)18-14-5-3-13(4-6-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,15,17,14,18,3,7,5,9,2,4,16,13,6,10,19,12,11,20,21,8/E:(1,2)(3,4)(5,6)(8,9)(11,12)(20,21)/rA:22nCCCCCCCOCCONCCCCCCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16NO4- |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.6379 |
Area: | 517.087 |
Solvation: | -46.565 |
Coulombic: | -27.9831 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.33 |
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 |
---|