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Chemical ID: 4734422
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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