ChemDB: Chemical Search
Download
Chemical ID: 7970603
Chemical ID:
7970603
Name [?]:
4-[2-(2,5-dimethoxyphenyl)ethylamino]-4-oxo-butanoic acid
SMILES [?]:
COc1ccc(c(c1)CCNC(=O)CCC(=O)O)OC
InChi [?]:
InChI=1/C14H19NO5/c1-19-11-3-4-12(20-2)10(9-11)7-8-15-13(16)5-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,20,4,5,14,15,9,10,8,7,3,6,12,16,11,13,17,18,2,19/E:(17,18)/rA:20nCOCCCCCCCCNCOCCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s12;s14;s15;d16;s16;s6;s19;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2942,-.4148,.0122;-2.3182,.521,.0213;-3.6348,.1038,.0321;-3.9331,-1.2509,.0334;-2.9094,-2.1863,.0238;-1.5925,-1.7691,.0078;-3.2336,-3.6581,.0252;-3.4782,-4.1278,-1.4102;-3.7933,-5.5585,-1.4088;-4.0475,-6.1937,-2.57;-4.0153,-5.5808,-3.6161;-4.3716,-7.6654,-2.5686;-4.6163,-8.1351,-4.004;-4.9404,-9.6068,-4.0026;-4.9725,-10.2174,-2.9605;-5.1936,-10.2394,-5.1591;-5.2294,-1.6616,.0444;-6.0363,-.4822,.0527;
Chemical Details
Atom Count
Formula: | C14H19NO5 |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.15312 |
Area: | 507.286 |
Solvation: | -5.52904 |
Coulombic: | -59.0342 |
Bond Count [?]
All: | 39 |
Single: | 34 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 281.304 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.78 |
LogP (Chemaxon): | 0.53 |
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 |
---|