Chemical ID: 7970603

COc1ccc(c(c1)CCNC(=O)CCC(=O)O)OC
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

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Experimental Annotations

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Descriptor Annotations

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