ChemDB: Chemical Search
Download
Chemical ID: 5642906
Chemical ID:
5642906
Name [?]:
4-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol
SMILES [?]:
CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,2,18,19,25,24,4,22,7,13,3,17,5,8,6,20,21,12,11,14,15,9,10,26,23/rA:26nCCCCCCCCOOCCCNNCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s5;s11;d12;s13;d11s14;s13;s12;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12653 |
Area: | 529.246 |
Solvation: | -5.10462 |
Coulombic: | -58.0108 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.384 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.77 |
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 |
---|