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Chemical ID: 7492351
Chemical ID:
7492351
Name [?]:
4-oxo-4-[2-(propylcarbamoyl)phenyl]amino-but-2-enoic acid
SMILES [?]:
CCCNC(=O)c1ccccc1NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C14H16N2O4/c1-2-9-15-14(20)10-5-3-4-6-11(10)16-12(17)7-8-13(18)19/h3-8H,2,9H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,8,11,16,17,3,7,12,14,18,5,4,13,15,19,20,6/E:(18,19)/rA:20nCCCNCOCCCCCCNCOCCCOO/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19781 |
Area: | 497.38 |
Solvation: | -3.23669 |
Coulombic: | -69.7824 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 276.288 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.56 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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