ChemDB: Chemical Search
Download
Chemical ID: 4298686
Chemical ID:
4298686
Name [?]:
3-(4-benzylpiperazin-1-yl)carbonylchromen-2-one
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc4ccccc4oc3=O
InChi [?]:
InChI=1/C21H20N2O3/c24-20(18-14-17-8-4-5-9-19(17)26-21(18)25)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,21,3,5,19,22,9,13,10,12,17,7,4,18,16,23,14,25,8,11,15,26,24/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCCNCCNCCCOCCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72819 |
Area: | 551.197 |
Solvation: | -4.05172 |
Coulombic: | -41.9382 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.84 |
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 |
---|