Chemical ID: 6706584

Cc1ccc(cc1)CNC(=O)C=CC(=O)[O-]
Chemical ID:
6706584
Name [?]:
4-oxo-4-(p-tolylmethylamino)but-2-enoate
SMILES [?]:
Cc1ccc(cc1)CNC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,12,13,8,2,5,10,14,9,11,15,16/E:(2,3)(4,5)(15,16)/rA:16nCCCCCCCCNCOCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;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:-36.4081
Area:413.841
Solvation:-46.7541
Coulombic:-18.2549
Bond Count [?]
All:16
Single:10
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:218.229
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.04
LogP (Chemaxon):1.67

Name Annotations

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Descriptor Annotations

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