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Chemical ID: 6831804
Chemical ID:
6831804
Name [?]:
4-(4-methoxyphenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
COc1ccc(cc1)NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C11H11NO4/c1-16-9-4-2-8(3-5-9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,12,13,6,3,10,14,9,11,15,16,2/E:(2,3)(4,5)(14,15)/rA:16nCOCCCCCCNCOCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10NO4- |
All Atoms: | 26 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.3099 |
Area: | 394.512 |
Solvation: | -47.1726 |
Coulombic: | -21.9202 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.37 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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