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Chemical ID: 6831807
Chemical ID:
6831807
Name [?]:
4-(2,6-dimethylphenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1cccc(c1NC(=O)C=CC(=O)[O-])C
InChi [?]:
InChI=1/C12H13NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,4,3,5,11,12,2,6,9,13,7,8,10,14,15/E:(1,2)(4,5)(8,9)(15,16)/rA:16nCCCCCCCNCOCCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s13;s6;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12NO3- |
All Atoms: | 28 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.4514 |
Area: | 407.501 |
Solvation: | -43.6389 |
Coulombic: | -21.734 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.229 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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