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Chemical ID: 4506082
Chemical ID:
4506082
Name [?]:
ethyl 3-oxo-3-(2,4,6-trimethylphenyl)amino-propanoate
SMILES [?]:
CCOC(=O)CC(=O)Nc1c(cc(cc1C)C)C
InChi [?]:
InChI=1/C14H19NO3/c1-5-18-13(17)8-12(16)15-14-10(3)6-9(2)7-11(14)4/h6-7H,5,8H2,1-4H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,2,14,12,6,13,15,11,7,4,10,9,8,5,3/E:(3,4)(6,7)(10,11)/rA:18nCCOCOCCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s13;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40447 |
Area: | 453.541 |
Solvation: | -3.93405 |
Coulombic: | -35.6957 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.12 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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