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Chemical ID: 6724175
Chemical ID:
6724175
Name [?]:
2-[2-(3,4-dimethylphenoxy)acetyl]amino-4-hydroxy-benzoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)Nc2cc(ccc2C(=O)[O-])O
InChi [?]:
InChI=1/C17H17NO5/c1-10-3-5-13(7-11(10)2)23-9-16(20)18-15-8-12(19)4-6-14(15)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,3,17,4,18,6,15,10,2,7,16,5,19,14,11,20,13,23,12,21,22,9/E:(21,22)/rA:23nCCCCCCCCOCCONCCCCCCCOO-O/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16NO5- |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.4671 |
Area: | 520.048 |
Solvation: | -42.4683 |
Coulombic: | -47.9341 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.313 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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