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Chemical ID: 7156161
Chemical ID:
7156161
Name [?]:
4-(5-acetyl-2-methoxy-phenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CC(=O)c1ccc(c(c1)NC(=O)C=CC(=O)O)OC
InChi [?]:
InChI=1/C13H13NO5/c1-8(15)9-3-4-11(19-2)10(7-9)14-12(16)5-6-13(17)18/h3-7H,1-2H3,(H,14,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,5,6,13,14,9,2,4,8,7,11,15,10,3,12,16,17,18/E:(17,18)/rA:19nCCOCCCCCCNCOCCCOOOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;w13;s14;d15;s15;s7;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO5 |
All Atoms: | 32 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.94407 |
Area: | 442.339 |
Solvation: | -6.1144 |
Coulombic: | -59.7917 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 263.246 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.7 |
LogP (Chemaxon): | 0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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