ChemDB: Chemical Search
Download
Chemical ID: 4569076
Chemical ID:
4569076
Name [?]:
(3,4-dimethyl-2-oxo-chromen-7-yl) 4-(p-tolylsulfonylamino)butanoate
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCCCC(=O)Oc2ccc3c(c(c(=O)oc3c2)C)C
InChi [?]:
InChI=1/C22H23NO6S/c1-14-6-9-18(10-7-14)30(26,27)23-12-4-5-21(24)28-17-8-11-19-15(2)16(3)22(25)29-20(19)13-17/h6-11,13,23H,4-5,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,13,14,3,7,19,4,6,20,12,28,2,22,23,18,5,21,27,15,24,11,16,25,9,10,17,26,8/E:(6,7)(9,10)(26,27)/CRV:30.6/rA:30nCCCCCCCSOONCCCCOOCCCCCCCOOCCCC/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;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO6S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2288 |
Area: | 668.876 |
Solvation: | -4.49311 |
Coulombic: | -48.6427 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.08 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|