Chemical ID: 6831807

Cc1cccc(c1NC(=O)C=CC(=O)[O-])C
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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Descriptor Annotations

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