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Chemical ID: 6740245
Chemical ID:
6740245
Name [?]:
4-(2-hydroxy-5-methyl-phenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)C=CC(=O)[O-])O
InChi [?]:
InChI=1/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,11,12,7,2,6,5,9,13,8,16,10,14,15/E:(15,16)/rA:16nCCCCCCCNCOCCCOO-O/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;d13;s13;s5;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10NO4- |
All Atoms: | 26 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.5677 |
Area: | 391.385 |
Solvation: | -46.3523 |
Coulombic: | -34.3891 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.201 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.92 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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