ChemDB: Chemical Search
Download
Chemical ID: 7096956
Chemical ID:
7096956
Name [?]:
3-(benzylaminomethyl)-6-ethoxy-1H-quinolin-2-one
SMILES [?]:
CCOc1ccc2c(c1)cc(c(=O)[nH]2)CNCc3ccccc3
InChi [?]:
InChI=1/C19H20N2O2/c1-2-23-17-8-9-18-15(11-17)10-16(19(22)21-18)13-20-12-14-6-4-3-5-7-14/h3-11,20H,2,12-13H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,19,23,5,6,10,9,17,15,18,8,11,4,7,12,16,14,13,3/E:(4,5)(6,7)/rA:23nCCOCCCCCCCCCONCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s11;d12;s7s12;s11;s15;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2 |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57023 |
Area: | 538.033 |
Solvation: | -3.88059 |
Coulombic: | -38.4206 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.33 |
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 |
---|