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Chemical ID: 6930526
Chemical ID:
6930526
Name [?]:
4-(3-ethoxyphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCOc1cccc(c1)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C12H13NO4/c1-2-17-10-5-3-4-9(8-10)13-11(14)6-7-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,7,5,13,14,9,8,4,11,15,10,12,16,17,3/E:(15,16)/rA:17nCCOCCCCCCNCOCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO4 |
All Atoms: | 30 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.94711 |
Area: | 440.857 |
Solvation: | -4.07431 |
Coulombic: | -54.1928 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.236 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.28 |
LogP (Chemaxon): | 1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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