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Chemical ID: 4416822
Chemical ID:
4416822
Name [?]:
3-(3-ethyl-3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoic acid
SMILES [?]:
CCC1(CC(=O)N(C1=O)c2cccc(c2)C(=O)O)C
InChi [?]:
InChI=1/C14H15NO4/c1-3-14(2)8-11(16)15(13(14)19)10-6-4-5-9(7-10)12(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,2,12,13,11,15,4,14,10,5,16,8,3,7,6,17,18,9/E:(17,18)/rA:19cCCCCCONCOCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s5;s3s7;d8;s7;s10;d11;s12;d13;d10s14;s14;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.58905 |
Area: | 441.372 |
Solvation: | -3.44525 |
Coulombic: | -51.2066 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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