ChemDB: Chemical Search
Download
Chemical ID: 4554710
Chemical ID:
4554710
Name [?]:
4-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILES [?]:
Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,9,8,17,23,22,20,11,2,15,10,7,12,18,19,3,4,6,5,14,13,24,21/rA:24nCCCCNNCCCCCCOOCCCCCCOCCO/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s12;s10;s3;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.38032 |
Area: | 501.457 |
Solvation: | -5.15611 |
Coulombic: | -57.7267 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.9 |
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 |
---|