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Chemical ID: 6194205
Chemical ID:
6194205
Name [?]:
methyl 4-(4-acetamidophenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC(=O)C=CC(=O)OC
InChi [?]:
InChI=1/C13H14N2O4/c1-9(16)14-10-3-5-11(6-4-10)15-12(17)7-8-13(18)19-2/h3-8H,1-2H3,(H,14,16)(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,19,6,10,7,9,14,15,2,5,8,12,16,4,11,3,13,17,18/E:(3,4)(5,6)/rA:19nCCONCCCCCCNCOCCCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.36367 |
Area: | 459.991 |
Solvation: | -5.1361 |
Coulombic: | -55.8681 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 262.261 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.09 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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