ChemDB: Chemical Search
Download
Chemical ID: 4793869
Chemical ID:
4793869
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CN2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)F
InChi [?]:
InChI=1/C25H18FNO4/c1-30-18-12-6-15(7-13-18)14-27-22(16-8-10-17(26)11-9-16)21-23(28)19-4-2-3-5-20(19)31-24(21)25(27)29/h2-13,22H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,5,7,26,30,27,29,4,8,9,6,25,28,3,15,20,12,11,13,22,23,31,10,14,24,2,21/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCOCCCCCCCNCCCOCCCCCCOCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18FNO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.73813 |
Area: | 561.807 |
Solvation: | -5.30705 |
Coulombic: | -47.564 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.32 |
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 |
---|