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Chemical ID: 7495816
Chemical ID:
7495816
Name [?]:
4-[2-(ethylcarbamoyl)phenyl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
CCNC(=O)c1ccccc1NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C13H14N2O4/c1-2-14-13(19)9-5-3-4-6-10(9)15-11(16)7-8-12(17)18/h3-8H,2H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,8,9,7,10,15,16,6,11,13,17,4,3,12,14,18,19,5/E:(17,18)/rA:19nCCNCOCCCCCCNCOCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;w15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54733 |
Area: | 471.093 |
Solvation: | -3.23 |
Coulombic: | -69.3904 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 262.261 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.2 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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