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Chemical ID: 6721499
Chemical ID:
6721499
Name [?]:
4-(2-methoxy-5-methyl-phenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)C=CC(=O)[O-])OC
InChi [?]:
InChI=1/C12H13NO4/c1-8-3-4-10(17-2)9(7-8)13-11(14)5-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,3,4,11,12,7,2,6,5,9,13,8,10,14,15,16/E:(15,16)/rA:17nCCCCCCCNCOCCCOO-OC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;d13;s13;s5;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12NO4- |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.1129 |
Area: | 412.634 |
Solvation: | -47.4288 |
Coulombic: | -24.9587 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 234.228 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.81 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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