Chemical ID: 4734422

CCc1cccc(c1NC(=O)C=CC(=O)O)CC
Chemical ID:
4734422
Name [?]:
4-(2,6-diethylphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCc1cccc(c1NC(=O)C=CC(=O)O)CC
InChi [?]:
InChI=1/C14H17NO3/c1-3-10-6-5-7-11(4-2)14(10)15-12(16)8-9-13(17)18/h5-9H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,5,4,6,12,13,3,7,10,14,8,9,11,15,16/E:(1,2)(3,4)(6,7)(10,11)(17,18)/rA:18nCCCCCCCCNCOCCCOOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s7;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17NO3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.12418
Area:433.557
Solvation:-3.71474
Coulombic:-46.5071
Bond Count [?]
All:18
Single:12
Double:6
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:247.29
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.32
LogP (Chemaxon):2.01

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Descriptor Annotations

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