ChemDB: Chemical Search
Download
Chemical ID: 4443885
Chemical ID:
4443885
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2cc(=O)oc3c2cc4c(c3)oc5c4CCCC5
InChi [?]:
InChI=1/C21H16O3/c22-21-11-15(13-6-2-1-3-7-13)17-10-16-14-8-4-5-9-18(14)23-19(16)12-20(17)24-21/h1-3,6-7,10-12H,4-5,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,3,5,21,24,14,8,17,4,20,7,15,13,19,16,12,9,10,18,11/E:(2,3)(6,7)/rA:24nCCCCCCCCCOOCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s7s12;d13;s14;d15;d12s16;s16;s18;s15d19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54455 |
Area: | 496.913 |
Solvation: | -2.87826 |
Coulombic: | -27.292 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 316.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.43 |
LogP (Chemaxon): | 5.22 |
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 |
---|