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Chemical ID: 7493924
Chemical ID:
7493924
Name [?]:
phenethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate
SMILES [?]:
Cc1ccc(c(c1)C)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
InChi [?]:
InChI=1/C23H27N3O5S/c1-16-8-9-19(17(2)14-16)31-15-21(28)25-26-23(32)24-20(27)10-11-22(29)30-13-12-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,25,28)(H2,24,26,27,32)
InChi Info:
AuxInfo=1/1/N:1,8,30,29,31,28,32,3,4,20,21,26,25,7,10,2,6,27,5,18,11,22,15,17,13,14,19,12,23,24,9,16/E:(4,5)(6,7)/rA:32nCCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O5S |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9366 |
Area: | 759.48 |
Solvation: | -7.05035 |
Coulombic: | -71.9792 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 457.544 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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