Chemical ID: 6699904

Cc1ccc(c(c1)C)NC(=O)C=CC(=O)[O-]
Chemical ID:
6699904
Name [?]:
4-(2,4-dimethylphenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H13NO3/c1-8-3-4-10(9(2)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:1,8,3,4,12,13,7,2,6,5,10,14,9,11,15,16/E:(15,16)/rA:16nCCCCCCCCNCOCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12NO3-
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-36.4505
Area:397.908
Solvation:-46.3982
Coulombic:-17.6203
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:1.12
LogP (Chemaxon):1.87

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Descriptor Annotations

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