ChemDB: Chemical Search
Download
Chemical ID: 6896361
Chemical ID:
6896361
Name [?]:
[2-(3-bromo-4-methoxy-phenyl)-4-oxo-chromen-3-yl] pyridine-3-carboxylate
SMILES [?]:
COc1ccc(cc1Br)c2c(c(=O)c3ccccc3o2)OC(=O)c4cccnc4
InChi [?]:
InChI=1/C22H14BrNO5/c1-27-18-9-8-13(11-16(18)23)20-21(29-22(26)14-5-4-10-24-12-14)19(25)15-6-2-3-7-17(15)28-20/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,26,25,15,18,5,4,27,7,29,6,24,14,8,19,3,12,10,11,22,9,28,13,23,2,20,21/rA:29nCOCCCCCCBrCCCOCCCCCCOOCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10s19;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrNO5 |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4487 |
Area: | 595.687 |
Solvation: | -4.44347 |
Coulombic: | -49.974 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.92 |
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 |
---|