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Chemical ID: 4569186
Chemical ID:
4569186
Name [?]:
(3,4,8-trimethyl-2-oxo-chromen-7-yl) 4-(p-tolylsulfonylamino)butanoate
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCCCC(=O)Oc2ccc3c(c(c(=O)oc3c2C)C)C
InChi [?]:
InChI=1/C23H25NO6S/c1-14-7-9-18(10-8-14)31(27,28)24-13-5-6-21(25)29-20-12-11-19-15(2)16(3)23(26)30-22(19)17(20)4/h7-12,24H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,30,29,13,14,3,7,4,6,20,19,12,2,22,23,28,5,21,18,15,27,24,11,16,25,9,10,17,26,8/E:(7,8)(9,10)(27,28)/CRV:31.6/rA:31nCCCCCCCSOONCCCCOOCCCCCCCOOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;d15;s15;s17;s18;d19;s20;s21;d22;s23;d24;s24;d21s26;d18s27;s28;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO6S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6048 |
Area: | 680.957 |
Solvation: | -4.41912 |
Coulombic: | -48.8243 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.55 |
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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