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Chemical ID: 7482411
Chemical ID:
7482411
Name [?]:
ethyl 4-(2-ethyl-6-methyl-phenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
CCc1cccc(c1NC(=O)C=CC(=O)OCC)C
InChi [?]:
InChI=1/C15H19NO3/c1-4-12-8-6-7-11(3)15(12)16-13(17)9-10-14(18)19-5-2/h6-10H,4-5H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,19,2,17,5,6,4,12,13,7,3,10,14,8,9,11,15,16/rA:19nCCCCCCCCNCOCCCOOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO3 |
All Atoms: | 38 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31372 |
Area: | 480.28 |
Solvation: | -2.69327 |
Coulombic: | -40.3363 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 261.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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