Chemical ID: 6853659

CCN(Cc1ccccc1)C(=O)C=CC(=O)[O-]
Chemical ID:
6853659
Name [?]:
4-(benzyl-ethyl-amino)-4-oxo-but-2-enoate
SMILES [?]:
CCN(Cc1ccccc1)C(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C13H15NO3/c1-2-14(12(15)8-9-13(16)17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,10,13,14,4,5,11,15,3,12,16,17/E:(4,5)(6,7)(16,17)/rA:17nCCNCCCCCCCCOCCCOO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;w13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14NO3-
All Atoms:31
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-36.9412
Area:412.056
Solvation:-47.2426
Coulombic:-13.5276
Bond Count [?]
All:17
Single:11
Double:6
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:232.255
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.17
LogP (Chemaxon):1.79

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