Chemical ID: 6721499

Cc1ccc(c(c1)NC(=O)C=CC(=O)[O-])OC
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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