Chemical ID: 6930526

CCOc1cccc(c1)NC(=O)C=CC(=O)O
Chemical ID:
6930526
Name [?]:
4-(3-ethoxyphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCOc1cccc(c1)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C12H13NO4/c1-2-17-10-5-3-4-9(8-10)13-11(14)6-7-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,7,5,13,14,9,8,4,11,15,10,12,16,17,3/E:(15,16)/rA:17nCCOCCCCCCNCOCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO4
All Atoms:30
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:6.94711
Area:440.857
Solvation:-4.07431
Coulombic:-54.1928
Bond Count [?]
All:17
Single:11
Double:6
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:235.236
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:1.28
LogP (Chemaxon):1.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue