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Chemical ID: 4670334
Chemical ID:
4670334
Name [?]:
2-(4-diethylaminophenyl)-2-oxo-acetic acid
SMILES [?]:
CCN(CC)c1ccc(cc1)C(=O)C(=O)O
InChi [?]:
InChI=1/C12H15NO3/c1-3-13(4-2)10-7-5-9(6-8-10)11(14)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,10,7,11,9,6,12,14,3,13,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/rA:16nCCNCCCCCCCCCOCOO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94359 |
Area: | 408.69 |
Solvation: | -2.27365 |
Coulombic: | -45.0365 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.31 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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