ChemDB: Chemical Search
Download
Chemical ID: 4568142
Chemical ID:
4568142
Name [?]:
None
SMILES [?]:
Cc1cc(=O)oc2c1cc3c(coc3c2C)c4ccc(cc4)Br
InChi [?]:
InChI=1/C19H13BrO3/c1-10-7-17(21)23-19-11(2)18-15(8-14(10)19)16(9-22-18)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,18,22,19,21,3,9,12,2,15,17,20,8,10,11,4,14,7,23,5,13,6/E:(3,4)(5,6)/rA:23nCCCCOOCCCCCCOCCCCCCCCCBr/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;s10;d11;s12;d10s13;d7s14;s15;s11;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13BrO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64817 |
Area: | 504.33 |
Solvation: | -2.96007 |
Coulombic: | -27.09 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 369.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.05 |
LogP (Chemaxon): | 6.1 |
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 |
---|