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Chemical ID: 4777600
Chemical ID:
4777600
Name [?]:
4-(2-ethyl-6-methyl-phenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCc1cccc(c1NC(=O)C=CC(=O)O)C
InChi [?]:
InChI=1/C13H15NO3/c1-3-10-6-4-5-9(2)13(10)14-11(15)7-8-12(16)17/h4-8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,17,2,5,6,4,12,13,7,3,10,14,8,9,11,15,16/E:(16,17)/rA:17nCCCCCCCCNCOCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;d14;s14;s7;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.2914 |
Area: | 394.819 |
Solvation: | -3.57907 |
Coulombic: | -46.2515 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 233.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.86 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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